Time stamp: Thu Mar 11 08:55:57 2021
N-Methylurea (MEUREA)
102 N-Methylurea (MEUREA)
(Previous) Urea (UREAXX13)
(Back) Elements:
O 1
C 2
H 6
N 2
(Z = 4)
(Periodic Table)
(Next) (Z Z)-N N'-Dimethylurea (NIJHUJ)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 6.92 6.98 8.48 90.00 90.00 90.00 409.63 1.201 -14.6 calc'd using PM7
PM7: 6.97 6.76 8.16 89.39 90.97 89.80 384.51 1.280 -81.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 6.83 6.57 8.15 90.14 90.71 90.37 365.76 1.345 -68.8 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:36:29 |
Feb 24 2021 @ 09:09:41
ARC file |
Feb 25 2021 @ 22:16:46 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylurea (MEUREA)
h=-79.5 hr=nist
O 0.10279566 +1 -0.0094509 +1 0.0127735 +1
C 0.25863609 +1 -3.2284682 +1 1.5252225 +1
H 0.39714512 +1 -1.3301569 +1 5.6066991 +1
H 1.67696425 +1 -2.3980377 +1 5.1780418 +1
H 1.00064439 +1 -3.6627109 +1 0.8321524 +1
H -0.52962513 +1 -3.9844067 +1 1.6963629 +1
H -0.19225445 +1 -2.3481515 +1 1.0270280 +1
H 1.81156026 +1 -3.2824164 +1 2.9933527 +1
N 0.73828774 +1 -2.0738377 +1 5.0023068 +1
N 0.91929411 +1 -2.8349992 +1 2.7703849 +1
O -0.90495151 +1 -1.6551684 +1 3.4960331 +1
C 0.20170588 +1 -2.1679096 +1 3.7289062 +1
C -3.96480242 +1 -2.9152266 +1 -2.8248957 +1
C -3.94035248 +1 -1.9081871 +1 -0.6004514 +1
H -3.76618660 +1 -3.7079138 +1 -4.7189784 +1
H -2.49434003 +1 -2.6346979 +1 -4.2720165 +1
H -3.21351534 +1 -1.4805352 +1 0.1108000 +1
H -4.74515961 +1 -1.1670888 +1 -0.7587518 +1
H -4.37704399 +1 -2.8122273 +1 -0.1314018 +1
H -2.37702932 +1 -1.7910814 +1 -2.0582340 +1
N -3.43329134 +1 -2.9680884 +1 -4.1045009 +1
N -3.26687066 +1 -2.2494208 +1 -1.8528583 +1
O -5.06403993 +1 -3.4497924 +1 -2.6010221 +1
C 3.07789982 +1 1.2688559 +1 0.6623508 +1
C 3.08058687 +1 0.2078068 +1 2.8599220 +1
H 2.87303994 +1 2.1171510 +1 -1.2038151 +1
H 1.61431548 +1 1.0085869 +1 -0.7981096 +1
H 2.35845550 +1 -0.2205811 +1 3.5755023 +1
H 3.88184446 +1 -0.5363764 +1 2.6949539 +1
H 3.52316576 +1 1.1111054 +1 3.3259710 +1
H 1.50523379 +1 0.1068264 +1 1.4078503 +1
N 2.54084698 +1 1.3567275 +1 -0.6087947 +1
N 2.40108281 +1 0.5508526 +1 1.6110047 +1
O 4.16796800 +1 1.8175564 +1 0.9011092 +1
C -1.01848373 +1 0.4714689 +1 0.2452405 +1
C -1.09313001 +1 1.5366158 +1 -1.9542836 +1
H -1.22170731 +1 -0.3999938 +1 2.1064622 +1
H -2.50472276 +1 0.6712599 +1 1.6844642 +1
H -1.83976075 +1 1.9713942 +1 -2.6414477 +1
H -0.30763884 +1 2.2931278 +1 -1.7762527 +1
H -0.64089307 +1 0.6622829 +1 -2.4612282 +1
H -2.63733996 +1 1.5760537 +1 -0.4806279 +1
N -1.56101276 +1 0.3499078 +1 1.5150397 +1
N -1.74740653 +1 1.1236300 +1 -0.7124409 +1
Tv -0.12262167 +1 0.0664340 +1 -6.9683965 +1
Tv 0.02099795 +1 6.7649507 +1 0.0399050 +1
Tv 8.15625976 +1 0.0611602 +1 -0.0043653 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
N-Methylurea (MEUREA) (PM6-D3H4)
O -0.09726024 +1 -0.2114826 +1 -0.0717845 +1
C 0.50865144 +1 -2.9202505 +1 1.3177720 +1
H 0.36416629 +1 -1.5134836 +1 5.6499884 +1
H 1.64609396 +1 -2.6486086 +1 5.1844908 +1
H 1.38115000 +1 -3.0798607 +1 0.6347655 +1
H -0.17879933 +1 -3.8022712 +1 1.2685472 +1
H -0.04796057 +1 -1.9882217 +1 1.0240404 +1
H 1.80239209 +1 -3.4093050 +1 2.9456548 +1
N 0.71659050 +1 -2.2347266 +1 4.9915485 +1
N 1.05805980 +1 -2.7455481 +1 2.6816411 +1
O -0.69110943 +1 -1.4115263 +1 3.3813081 +1
C 0.31214265 +1 -2.1067212 +1 3.6585206 +1
C -3.90318005 +1 -2.6744057 +1 -2.6772257 +1
C -3.56562913 +1 -1.8864743 +1 -0.3450785 +1
H -3.96296840 +1 -3.2805702 +1 -4.6627515 +1
H -2.49278189 +1 -2.4010747 +1 -4.2055732 +1
H -2.67642652 +1 -1.8154498 +1 0.3304891 +1
H -4.14012758 +1 -0.9258277 +1 -0.3199789 +1
H -4.23063248 +1 -2.7338274 +1 -0.0218329 +1
H -2.20018091 +1 -1.6554804 +1 -1.9774251 +1
N -3.48410698 +1 -2.6264683 +1 -4.0124222 +1
N -3.05784300 +1 -2.1582946 +1 -1.7083994 +1
O -5.00934668 +1 -3.1876677 +1 -2.3946312 +1
C 2.99326977 +1 0.8612981 +1 0.6777299 +1
C 2.66902212 +1 0.2826706 +1 3.0727770 +1
H 3.03483480 +1 1.3048374 +1 -1.3502901 +1
H 1.57096761 +1 0.4577820 +1 -0.8140128 +1
H 1.78831742 +1 0.3363887 +1 3.7612413 +1
H 3.19450873 +1 -0.6975371 +1 3.1973103 +1
H 3.38366636 +1 1.1238650 +1 3.2915799 +1
H 1.29913065 +1 -0.0979583 +1 1.4761259 +1
N 2.56180586 +1 0.7081514 +1 -0.6443934 +1
N 2.15206623 +1 0.4355344 +1 1.6944894 +1
O 4.10466180 +1 1.3910472 +1 0.9016130 +1
C -1.10002384 +1 0.5005116 +1 0.1599778 +1
C -1.31322738 +1 1.1633949 +1 -2.2267647 +1
H -1.12500740 +1 0.0517596 +1 2.1888374 +1
H -2.42049032 +1 1.1439091 +1 1.6597272 +1
H -2.17860759 +1 1.3571487 +1 -2.9096758 +1
H -0.56903260 +1 1.9947856 +1 -2.3146534 +1
H -0.82265345 +1 0.1863324 +1 -2.4908633 +1
H -2.59525952 +1 1.7513856 +1 -0.6239469 +1
N -1.49482679 +1 0.7153064 +1 1.4833048 +1
N -1.85810286 +1 1.0678209 +1 -0.8528725 +1
Tv -0.10637963 +1 -0.2330821 +1 -6.8235168 +1
Tv 0.51892900 +1 6.5459875 +1 -0.1895279 +1
Tv 8.12748770 +1 -0.6650484 +1 -0.0030793 +1