carbetamide_CONF59_octanol

Title:	carbetamide_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370134
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_CONF59_octanol
O	-0.926997	-0.744792	0.402720
O	-4.273802	-0.225066	-0.655224
O	0.325800	-1.111935	-1.437869
N	-2.869907	1.022391	0.612349
N	1.217021	-0.297588	0.507031
C	-2.134931	-1.144047	-0.243764
C	-3.191171	-0.053172	-0.108567
C	-2.610393	-2.452829	0.358358
C	-3.728687	2.176363	0.781900
C	2.575901	-0.160676	0.208198
C	-3.283376	3.357523	-0.062538
C	0.221649	-0.750956	-0.289329
C	3.137319	-0.385901	-1.048880
C	3.405112	0.240438	1.258999
C	4.503531	-0.214814	-1.229598
C	4.764174	0.408496	1.061586
C	5.327071	0.180299	-0.187139
H	-1.860561	-3.229778	0.208593
H	-3.528056	-2.781143	-0.126135
H	-2.801848	-2.355620	1.427787
H	-4.747944	1.890349	0.529808
H	-3.729489	2.449009	1.838496
H	-1.943725	1.078562	1.005666
H	-3.945202	4.209100	0.099863
H	-2.270579	3.671744	0.194363
H	-3.303675	3.113407	-1.125178
H	0.954939	-0.056450	1.453151
H	2.532386	-0.689326	-1.887608
H	2.979887	0.421288	2.239907
H	4.923272	-0.395805	-2.211041
H	5.384679	0.719875	1.892076
H	6.389838	0.309182	-0.343705
H	-1.962198	-1.274227	-1.314117

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	1.341029
O1	C6	1.427043
O2	C7	1.224937
O3	C12	1.208428
N4	H23	1.007803
N4	C7	1.334079
N4	C9	1.448414
N5	C10	1.398070
N5	C12	1.352959
N5	H27	1.010929
C6	C7	1.524444
C6	H33	1.091989
C6	C8	1.517078
C8	H18	1.090104
C8	H20	1.090772
C8	H19	1.088407
C9	H22	1.091206
C9	H21	1.088228
C9	C11	1.518722
C10	C14	1.397378
C10	C13	1.395049
C11	H25	1.091096
C11	H26	1.090508
C11	H24	1.090675
C13	C15	1.388692
C13	H28	1.077718
C14	H29	1.084299
C14	C16	1.383570
C15	H30	1.082668
C15	C17	1.386021
C16	C17	1.388611
C16	H31	1.082450
C17	H32	1.081942

Solvation input


CPCM Dielectric	-0.03516948Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-802.24916832	Eh
Nuclear Repulsion	1175.56278962	Eh
Electronic Energy	-1977.81195793	Eh
One Electron Energy	-3424.21397245	Eh
Two Electron Energy	1446.40201451	Eh
Potential Energy	-1601.02055319	Eh
Kinetic Energy	798.77138488	Eh
Virial Ratio	2.00435392
Dispersion correction	-0.012173512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56855	7.87122	1.30267
y	6.71739	-5.52537	1.19202
z	3.71594	-1.34344	2.37249
μ [Debye]			7.51728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24916832	Eh
Final Single Point Energy	-802.26134183
CPCM Dielectric	-0.03516948	Eh
Nuclear Repulsion	1175.56278962	Eh
Dispersion correction	-0.012173512	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License