naftifine_CONF155_octanol

Title:	naftifine_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF155_octanol
N	-1.223294	-0.877103	0.220466
C	-2.145190	0.238422	0.140528
C	-1.751073	1.277777	-0.882956
C	-2.319071	2.586422	-0.836310
C	-1.927896	3.549214	-1.807842
C	-0.003675	-0.505495	0.923186
C	-0.869876	0.973402	-1.889119
C	-1.847706	-2.031200	0.831549
C	-3.273370	2.975560	0.136589
C	-1.001255	3.191215	-2.813901
C	-0.491823	1.925805	-2.855340
C	-2.475495	4.852192	-1.756739
C	1.104395	-1.477273	0.681207
C	-3.791728	4.242398	0.155858
C	-3.385945	5.196097	-0.796727
C	1.814011	-2.051223	1.653692
C	2.936399	-2.980168	1.492028
C	3.532690	-3.253448	0.256488
C	3.435885	-3.634186	2.620782
C	4.572201	-4.162605	0.156287
C	4.478488	-4.543910	2.521704
C	5.049582	-4.815659	1.287094
H	-2.274842	0.711210	1.126285
H	-3.131531	-0.152021	-0.129741
H	-0.176343	-0.387536	2.005967
H	0.317499	0.473894	0.555082
H	-0.445733	-0.020762	-1.937363
H	-2.184191	-1.850579	1.863996
H	-1.150886	-2.869313	0.856427
H	-2.713953	-2.343478	0.247154
H	-3.611595	2.265154	0.878683
H	-0.708662	3.931717	-3.548600
H	0.211486	1.644846	-3.628967
H	-2.161566	5.577176	-2.498438
H	1.324301	-1.682785	-0.362706
H	-4.519858	4.513428	0.909585
H	-3.799039	6.196133	-0.767745
H	1.540965	-1.835709	2.683807
H	3.188143	-2.750431	-0.638425
H	2.995694	-3.430389	3.590062
H	5.017231	-4.360128	-0.810739
H	4.844045	-5.040558	3.411501
H	5.862182	-5.525919	1.204484

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.449372
N1	C8	1.447499
N1	C6	1.455809
C2	C3	1.510995
C2	H24	1.094696
C2	H23	1.100934
C3	C7	1.371684
C3	C4	1.427357
C4	C5	1.422625
C4	C9	1.417268
C5	C10	1.413853
C5	C12	1.414294
C6	C13	1.493561
C6	H25	1.102789
C6	H26	1.094466
C7	C11	1.408396
C7	H27	1.081937
C8	H30	1.090605
C8	H29	1.090234
C8	H28	1.100815
C9	H31	1.081562
C9	C14	1.368921
C10	H32	1.083391
C10	C11	1.364735
C11	H33	1.082627
C12	C15	1.367045
C12	H34	1.083638
C13	C16	1.333679
C13	H35	1.086438
C14	C15	1.407700
C14	H36	1.082467
C15	H37	1.082386
C16	H38	1.087261
C16	C17	1.465888
C17	C19	1.396893
C17	C18	1.398858
C18	H39	1.082870
C18	C20	1.384626
C19	C21	1.387240
C19	H40	1.083884
C20	H41	1.082685
C20	C22	1.390358
C21	H42	1.082603
C21	C22	1.387176
C22	H43	1.082410

Solvation input


CPCM Dielectric	-0.01833700Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68413680	Eh
Nuclear Repulsion	1560.06997313	Eh
Electronic Energy	-2427.75410993	Eh
One Electron Energy	-4270.17800592	Eh
Two Electron Energy	1842.42389599	Eh
Potential Energy	-1731.30317906	Eh
Kinetic Energy	863.61904226	Eh
Virial Ratio	2.00470705
Dispersion correction	-0.017320217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55234	1.29169	-0.26064
y	-6.46956	6.47715	0.00760
z	4.78772	-4.36301	0.42471
μ [Debye]			1.26675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6841368	Eh
Final Single Point Energy	-867.70145702
CPCM Dielectric	-0.018337	Eh
Nuclear Repulsion	1560.06997313	Eh
Dispersion correction	-0.017320217	Eh

Report data

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