naproanilide_CONF32_octanol

Title:	naproanilide_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379322
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_CONF32_octanol
O	0.188165	-2.162885	0.661328
O	-1.883935	-1.130913	-2.007189
N	-1.967159	-0.561634	0.202192
C	-0.586794	-2.432042	-0.490474
C	2.688851	0.290869	-0.502463
C	3.502805	0.347789	0.656076
C	1.240667	-1.313202	0.570742
C	1.551748	-0.554311	-0.526977
C	3.143202	-0.447626	1.770927
C	2.045154	-1.253736	1.734663
C	-1.536639	-1.287435	-0.849830
C	-1.389703	-3.689702	-0.212815
C	3.037024	1.087644	-1.617713
C	4.638686	1.187631	0.665040
C	4.142444	1.894473	-1.581614
C	4.954237	1.945366	-0.430668
C	-2.883445	0.495481	0.240718
C	-3.133856	1.056978	1.495403
C	-3.548310	1.003933	-0.875697
C	-4.033435	2.098885	1.634990
C	-4.447196	2.050881	-0.718654
C	-4.699673	2.604962	0.526697
H	0.961224	-0.571953	-1.434391
H	3.756333	-0.413393	2.663504
H	1.778465	-1.861996	2.590307
H	-2.001986	-3.940226	-1.078484
H	-2.049648	-3.564572	0.646394
H	-0.723394	-4.530591	-0.022142
H	2.415716	1.050813	-2.504718
H	5.257959	1.223769	1.553640
H	-1.591846	-0.826463	1.103256
H	4.398612	2.498206	-2.443011
H	5.826596	2.585848	-0.417027
H	-2.619056	0.672354	2.368877
H	-3.381087	0.597519	-1.859501
H	-4.212316	2.516190	2.617666
H	-4.957414	2.432973	-1.593831
H	-5.404411	3.419062	0.633410
H	0.059562	-2.599650	-1.358322

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	1.414092
O1	C7	1.355702
O2	C11	1.218439
N3	H31	1.011390
N3	C17	1.399484
N3	C11	1.348660
C4	H39	1.095002
C4	C11	1.530185
C4	C12	1.517717
C5	C13	1.414163
C5	C6	1.417030
C5	C8	1.417016
C6	C14	1.412671
C6	C9	1.415942
C7	C8	1.370282
C7	C10	1.416138
C8	H23	1.082788
C9	H24	1.083418
C9	C10	1.362658
C10	H25	1.083157
C12	H28	1.089687
C12	H26	1.089512
C12	H27	1.090608
C13	C15	1.369025
C13	H29	1.083586
C14	C16	1.369055
C14	H30	1.083704
C15	C16	1.409353
C15	H32	1.082645
C16	H33	1.082319
C17	C19	1.395332
C17	C18	1.397218
C18	H34	1.084395
C18	C20	1.383581
C19	H35	1.077500
C19	C21	1.388798
C20	H36	1.082494
C20	C22	1.388633
C21	C22	1.386236
C21	H37	1.082706
C22	H38	1.082036

Solvation input


CPCM Dielectric	-0.02694401Eh
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	-939.58029833	Eh
Nuclear Repulsion	1656.33326983	Eh
Electronic Energy	-2595.91356816	Eh
One Electron Energy	-4564.26405050	Eh
Two Electron Energy	1968.35048233	Eh
Potential Energy	-1874.99153860	Eh
Kinetic Energy	935.41124027	Eh
Virial Ratio	2.00445693
Dispersion correction	-0.016590584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31892	2.57261	0.25369
y	-1.23952	1.00998	-0.22953
z	1.32037	0.17006	1.49042
μ [Debye]			3.88688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.58029833	Eh
Final Single Point Energy	-939.59688891
CPCM Dielectric	-0.02694401	Eh
Nuclear Repulsion	1656.33326983	Eh
Dispersion correction	-0.016590584	Eh

Report data

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