carbetamide_CONF2_gas

Title:	carbetamide_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370158
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_CONF2_gas
O	-0.892640	-1.351530	-0.078977
O	-3.822619	-0.357790	-1.049736
O	0.052679	0.221101	1.234447
N	-2.516610	1.174352	-0.003728
N	1.260903	-0.989769	-0.285954
C	-2.187795	-1.170371	0.515292
C	-2.938290	-0.078704	-0.269328
C	-2.898737	-2.500798	0.458330
C	-3.039437	2.355373	-0.651771
C	2.555654	-0.476260	-0.152403
C	-3.681946	3.315760	0.337245
C	0.133101	-0.624259	0.373690
C	2.908938	0.541442	0.731688
C	3.537746	-1.036198	-0.970225
C	4.224535	0.977800	0.778063
C	4.845344	-0.590501	-0.910345
C	5.200556	0.422987	-0.033213
H	-2.064508	-0.857256	1.556261
H	-3.044513	-2.835807	-0.566509
H	-3.881354	-2.416585	0.920052
H	-2.333373	-3.254888	1.004938
H	-2.232512	2.858065	-1.192819
H	-3.765880	2.031527	-1.394640
H	-1.766091	1.293076	0.659707
H	-2.969161	3.651935	1.092338
H	-4.519758	2.843901	0.850457
H	1.147296	-1.720656	-0.969590
H	2.174530	0.990752	1.379062
H	3.277256	-1.829411	-1.662377
H	4.483805	1.769576	1.468775
H	5.588291	-1.041314	-1.554848
H	6.222052	0.774362	0.016575
H	-4.055293	4.201316	-0.177233

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	1.336404
O1	C6	1.436454
O2	C7	1.212008
O3	C12	1.209134
N4	H24	1.008722
N4	C9	1.445032
N4	C7	1.348520
N5	C10	1.399252
N5	C12	1.356711
N5	H27	1.007204
C6	H18	1.094010
C6	C7	1.539678
C6	C8	1.509543
C8	H19	1.088015
C8	H21	1.089527
C8	H20	1.088951
C9	H22	1.093874
C9	H23	1.088324
C9	C11	1.520958
C10	C13	1.393608
C10	C14	1.395302
C11	H33	1.090085
C11	H25	1.091440
C11	H26	1.089939
C13	C15	1.386851
C13	H28	1.077185
C14	C16	1.382767
C14	H29	1.084489
C15	H30	1.082226
C15	C17	1.385137
C16	H31	1.081937
C16	C17	1.386612
C17	H32	1.081387

Total SCF energy

	Value	Units
Total Energy	-802.22574644	Eh
Nuclear Repulsion	1185.67209110	Eh
Electronic Energy	-1987.89783753	Eh
One Electron Energy	-3444.54026097	Eh
Two Electron Energy	1456.64242343	Eh
Potential Energy	-1601.03674421	Eh
Kinetic Energy	798.81099777	Eh
Virial Ratio	2.00427479
Dispersion correction	-0.012214502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59327	8.47387	0.88060
y	6.10632	-6.07894	0.02737
z	1.24208	-1.07834	0.16374
μ [Debye]			2.27774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22574644	Eh
Final Single Point Energy	-802.23796094
Nuclear Repulsion	1185.6720911	Eh
Dispersion correction	-0.012214502	Eh

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