carbetamide_CONF67_water

Title:	carbetamide_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370116
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
carbetamide_CONF67_water
O	-0.917762	-1.099847	0.362500
O	-4.034354	0.073608	-0.906462
O	0.175516	-0.520682	-1.526894
N	-2.661058	0.909418	0.683400
N	1.203605	-0.560555	0.520167
C	-2.158286	-1.256603	-0.323232
C	-3.022527	-0.006819	-0.212746
C	-2.872186	-2.445946	0.292045
C	-3.406001	2.133941	0.909844
C	2.529737	-0.225937	0.223284
C	-3.068922	3.239134	-0.075583
C	0.163543	-0.705648	-0.329771
C	3.065714	-0.186498	-1.063417
C	3.358012	0.049927	1.313665
C	4.408004	0.126017	-1.237239
C	4.693751	0.358399	1.124193
C	5.230911	0.399795	-0.155754
H	-2.274308	-3.348492	0.170842
H	-3.823809	-2.608425	-0.210136
H	-3.066398	-2.291964	1.353735
H	-4.472704	1.909866	0.880816
H	-3.183256	2.458047	1.925693
H	-1.805013	0.782378	1.200136
H	-3.297692	2.945873	-1.100627
H	-3.651403	4.131720	0.154980
H	-2.013032	3.507403	-0.024384
H	0.999960	-0.697157	1.501301
H	2.463865	-0.402797	-1.930812
H	2.950904	0.018819	2.317709
H	4.809980	0.148997	-2.241829
H	5.315655	0.567197	1.984734
H	6.274915	0.639563	-0.306468
H	-1.987063	-1.442740	-1.384644

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.343076
O1	C6	1.426079
O2	C7	1.229432
O3	C12	1.211387
N4	H23	1.007953
N4	C9	1.451094
N4	C7	1.331626
N5	C10	1.399548
N5	H27	1.011314
N5	C12	1.350991
C6	H33	1.091128
C6	C7	1.523509
C6	C8	1.517483
C8	H19	1.088196
C8	H18	1.089375
C8	H20	1.090236
C9	H22	1.089316
C9	H21	1.090370
C9	C11	1.518598
C10	C13	1.394427
C10	C14	1.396807
C11	H25	1.090483
C11	H26	1.090639
C11	H24	1.090437
C13	H28	1.077674
C13	C15	1.389108
C14	H29	1.083886
C14	C16	1.383927
C15	C17	1.386268
C15	H30	1.082273
C16	C17	1.388711
C16	H31	1.082078
C17	H32	1.081734

Solvation input


CPCM Dielectric	-0.04559840Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-802.24607154	Eh
Nuclear Repulsion	1185.56984120	Eh
Electronic Energy	-1987.81591273	Eh
One Electron Energy	-3444.44526606	Eh
Two Electron Energy	1456.62935332	Eh
Potential Energy	-1600.99774110	Eh
Kinetic Energy	798.75166956	Eh
Virial Ratio	2.00437483
Dispersion correction	-0.012548147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64402	8.07575	1.43173
y	5.63382	-5.46081	0.17301
z	4.40727	-1.40818	2.99909
μ [Debye]			8.45863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24607154	Eh
Final Single Point Energy	-802.25861968
CPCM Dielectric	-0.0455984	Eh
Nuclear Repulsion	1185.5698412	Eh
Dispersion correction	-0.012548147	Eh

Report data

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