naproanilide_CONF60_octanol

Title:	naproanilide_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379312
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF60_octanol
O	0.505475	-2.543578	0.375508
O	-1.268109	-0.838170	1.523491
N	-2.278043	-0.477781	-0.491319
C	-0.701113	-2.291318	-0.303369
C	2.614623	0.376153	-0.430613
C	3.773307	0.026264	0.306422
C	1.517908	-1.651981	0.289784
C	1.490985	-0.486150	-0.431112
C	3.769937	-1.195038	1.023013
C	2.678387	-2.010483	1.019105
C	-1.433859	-1.113407	0.351408
C	-1.548587	-3.546864	-0.194211
C	2.607885	1.596838	-1.145006
C	4.883060	0.900089	0.310934
C	3.696338	2.426883	-1.121188
C	4.846722	2.078457	-0.385226
C	-3.154206	0.586337	-0.244915
C	-3.168304	1.333727	0.932814
C	-4.044996	0.913281	-1.269971
C	-4.064913	2.386165	1.063714
C	-4.931358	1.965854	-1.124456
C	-4.948357	2.712088	0.046549
H	0.627993	-0.181522	-1.009667
H	4.650925	-1.478983	1.586016
H	2.682414	-2.940133	1.574589
H	-2.491744	-3.415719	-0.723833
H	-1.771304	-3.785160	0.846154
H	-1.029989	-4.393247	-0.644271
H	1.724824	1.870676	-1.710216
H	5.764530	0.625057	0.878177
H	-2.307398	-0.832026	-1.437769
H	3.674903	3.360529	-1.668783
H	5.698933	2.745514	-0.372864
H	-2.490135	1.116102	1.741493
H	-4.042363	0.337783	-2.188772
H	-4.061847	2.960126	1.981544
H	-5.611022	2.202283	-1.933017
H	-5.639378	3.536569	0.162195
H	-0.507364	-2.078350	-1.362728

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	C4	1.407254
O1	C7	1.351782
O2	C11	1.215322
N3	C17	1.400258
N3	C11	1.351612
N3	H31	1.010999
C4	H39	1.097787
C4	C11	1.533990
C4	C12	1.518724
C5	C6	1.417107
C5	C13	1.414381
C5	C8	1.416379
C6	C14	1.412495
C6	C9	1.416013
C7	C8	1.370977
C7	C10	1.416737
C8	H23	1.082718
C9	H24	1.083391
C9	C10	1.362515
C10	H25	1.082972
C12	H27	1.090297
C12	H28	1.089891
C12	H26	1.089607
C13	H29	1.083626
C13	C15	1.369041
C14	C16	1.369128
C14	H30	1.083696
C15	H32	1.082596
C15	C16	1.409406
C16	H33	1.082304
C17	C19	1.396832
C17	C18	1.394932
C18	H34	1.077606
C18	C20	1.388765
C19	C21	1.383735
C19	H35	1.084159
C20	H36	1.082521
C20	C22	1.386118
C21	C22	1.388671
C21	H37	1.082411
C22	H38	1.081967

Solvation input


CPCM Dielectric	-0.03723986Eh
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	-939.57857661	Eh
Nuclear Repulsion	1647.59877495	Eh
Electronic Energy	-2587.17735156	Eh
One Electron Energy	-4547.34978561	Eh
Two Electron Energy	1960.17243406	Eh
Potential Energy	-1874.99072844	Eh
Kinetic Energy	935.41215183	Eh
Virial Ratio	2.00445411
Dispersion correction	-0.016282625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69027	3.75627	-0.93400
y	-0.32594	0.13086	-0.19508
z	-4.18334	1.95777	-2.22557
μ [Debye]			6.15491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57857661	Eh
Final Single Point Energy	-939.59485923
CPCM Dielectric	-0.03723986	Eh
Nuclear Repulsion	1647.59877495	Eh
Dispersion correction	-0.016282625	Eh

Report data

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