naproanilide_CONF7_octanol

Title:	naproanilide_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379309
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_CONF7_octanol
O	0.340016	-2.178638	-0.641686
O	-2.450645	-1.843983	1.505937
N	-1.907459	-0.671175	-0.374842
C	-0.707191	-2.720138	0.139188
C	3.018352	0.263267	-0.525659
C	2.986907	0.681917	0.829971
C	1.186836	-1.259327	-0.109363
C	2.103096	-0.710435	-0.971792
C	2.037746	0.092083	1.690360
C	1.157022	-0.856679	1.244977
C	-1.775188	-1.685430	0.504843
C	-1.333366	-3.842075	-0.669529
C	3.970270	0.847770	-1.396868
C	3.899056	1.668836	1.272875
C	4.840829	1.797490	-0.939835
C	4.806473	2.215054	0.408527
C	-2.733304	0.457702	-0.314187
C	-2.548175	1.415334	-1.314542
C	-3.700399	0.677336	0.667180
C	-3.305607	2.572929	-1.331800
C	-4.450251	1.846373	0.637735
C	-4.262925	2.799459	-0.351284
H	-0.324606	-3.130482	1.079415
H	2.120463	-1.022834	-2.009708
H	0.455702	-1.280774	1.950928
H	-1.740272	-3.478269	-1.613676
H	-2.142466	-4.301750	-0.103344
H	-0.594150	-4.614279	-0.881728
H	3.998234	0.531712	-2.432883
H	3.867274	1.985676	2.308733
H	-1.294861	-0.696350	-1.178725
H	5.564036	2.236576	-1.615294
H	5.501512	2.969596	0.753415
H	-1.798509	1.251490	-2.080423
H	-3.876870	-0.041596	1.450238
H	-3.141599	3.302009	-2.114868
H	-5.194587	2.006322	1.407451
H	-4.853646	3.705963	-0.359768
H	2.005945	0.397794	2.729087

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	C7	1.358530
O1	C4	1.414082
O2	C11	1.218019
N3	C17	1.400022
N3	H31	1.011008
N3	C11	1.349094
C4	C11	1.531320
C4	C12	1.518177
C4	H23	1.094888
C5	C8	1.408838
C5	C13	1.416615
C5	C6	1.419151
C6	C14	1.414987
C6	C9	1.410347
C7	C10	1.413241
C7	C8	1.372807
C8	H24	1.084050
C9	H39	1.083247
C9	C10	1.369011
C10	H25	1.081699
C12	H28	1.089848
C12	H27	1.089270
C12	H26	1.090569
C13	C15	1.367011
C13	H29	1.083514
C14	C16	1.367062
C14	H30	1.083697
C15	C16	1.411956
C15	H32	1.082622
C16	H33	1.082294
C17	C19	1.395204
C17	C18	1.397155
C18	H34	1.084167
C18	C20	1.383484
C19	C21	1.389170
C19	H35	1.077583
C20	H36	1.082429
C20	C22	1.388951
C21	C22	1.386226
C21	H37	1.082628
C22	H38	1.082023

Solvation input


CPCM Dielectric	-0.02716807Eh
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	-939.57795755	Eh
Nuclear Repulsion	1664.52603351	Eh
Electronic Energy	-2604.10399106	Eh
One Electron Energy	-4580.58172636	Eh
Two Electron Energy	1976.47773530	Eh
Potential Energy	-1874.98903911	Eh
Kinetic Energy	935.41108157	Eh
Virial Ratio	2.00445459
Dispersion correction	-0.016915715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42216	2.01810	0.59594
y	-0.30081	0.58005	0.27924
z	-2.50471	1.41113	-1.09358
μ [Debye]			3.24419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57795755	Eh
Final Single Point Energy	-939.59487326
CPCM Dielectric	-0.02716807	Eh
Nuclear Repulsion	1664.52603351	Eh
Dispersion correction	-0.016915715	Eh

Report data

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