carbetamide_CONF94_water

Title:	carbetamide_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370109
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_CONF94_water
O	-0.527346	-0.975916	-0.164054
O	-3.730404	0.521217	-0.037859
O	-0.395205	-2.967140	-1.206259
N	-1.641215	1.384850	0.001169
N	1.468257	-1.762484	-0.782945
C	-1.953937	-1.039066	-0.118269
C	-2.508941	0.376343	-0.046526
C	-2.417774	-1.850952	1.078107
C	-2.046386	2.768253	0.164698
C	2.177633	-0.636107	-0.317223
C	-2.302131	3.146964	1.613034
C	0.133502	-1.971021	-0.753987
C	3.260823	-0.831537	0.533271
C	1.864467	0.649267	-0.749641
C	4.015794	0.251759	0.959670
C	2.607905	1.730120	-0.298454
C	3.686506	1.537518	0.554731
H	-2.048175	-2.873372	1.018105
H	-3.504835	-1.896090	1.101718
H	-2.071260	-1.409100	2.012769
H	-1.251662	3.386586	-0.250589
H	-2.933730	2.952339	-0.440421
H	-0.655038	1.181583	0.051052
H	-2.580654	4.198897	1.680680
H	-3.113425	2.558418	2.042030
H	-1.411305	2.996524	2.223332
H	2.015651	-2.571741	-1.040826
H	3.513046	-1.832331	0.861223
H	1.059133	0.808942	-1.454902
H	4.858938	0.086979	1.617660
H	2.353000	2.726401	-0.635122
H	4.270760	2.382610	0.893773
H	-2.336575	-1.478510	-1.043041

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	1.332282
O1	C6	1.428722
O2	C7	1.230055
O3	C12	1.215045
N4	H23	1.008142
N4	C9	1.450762
N4	C7	1.331281
N5	C10	1.410261
N5	H27	1.010465
N5	C12	1.351258
C6	H33	1.093035
C6	C7	1.522025
C6	C8	1.518427
C8	H18	1.088828
C8	H20	1.090366
C8	H19	1.088254
C9	C11	1.518718
C9	H21	1.089213
C9	H22	1.089695
C10	C13	1.390983
C10	C14	1.391849
C11	H24	1.090282
C11	H26	1.090260
C11	H25	1.090239
C13	H28	1.082939
C13	C15	1.387562
C14	C16	1.387268
C14	H29	1.082336
C15	H30	1.082125
C15	C17	1.387654
C16	C17	1.388669
C16	H31	1.082080
C17	H32	1.081888

Solvation input


CPCM Dielectric	-0.04295763Eh
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	-802.24301569	Eh
Nuclear Repulsion	1224.72041490	Eh
Electronic Energy	-2026.96343058	Eh
One Electron Energy	-3522.34831734	Eh
Two Electron Energy	1495.38488676	Eh
Potential Energy	-1601.00049141	Eh
Kinetic Energy	798.75747572	Eh
Virial Ratio	2.00436370
Dispersion correction	-0.014404852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.51245	6.47278	2.96032
y	10.41475	-9.02339	1.39136
z	7.65180	-6.95154	0.70026
μ [Debye]			8.50260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24301569	Eh
Final Single Point Energy	-802.25742054
CPCM Dielectric	-0.04295763	Eh
Nuclear Repulsion	1224.7204149	Eh
Dispersion correction	-0.014404852	Eh

Report data

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