naftifine_CONF106_octanol

Title:	naftifine_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436067
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_CONF106_octanol
N	-0.421285	0.429520	0.757549
C	-0.981025	-0.029185	-0.502565
C	-1.326354	1.109164	-1.425210
C	-2.370295	2.028603	-1.111459
C	-2.637851	3.103320	-2.001996
C	-0.339309	-0.627423	1.755657
C	-0.614222	1.279471	-2.584506
C	0.825481	1.141565	0.593678
C	-3.167599	1.910998	0.054070
C	-1.868184	3.241123	-3.181357
C	-0.880274	2.343920	-3.468699
C	-3.673344	4.018978	-1.697495
C	0.633656	-1.725898	1.436235
C	-4.165959	2.808798	0.319225
C	-4.421031	3.878936	-0.561716
C	1.791244	-1.887958	2.079344
C	2.824237	-2.889840	1.795673
C	2.624212	-3.970078	0.930176
C	4.073431	-2.758417	2.405812
C	3.642928	-4.872906	0.676595
C	5.095566	-3.661540	2.151110
C	4.885019	-4.723270	1.283882
H	-1.879282	-0.613657	-0.278570
H	-0.301895	-0.706617	-1.043017
H	-1.342925	-1.047361	1.877387
H	-0.071513	-0.171029	2.712899
H	0.179559	0.581366	-2.824257
H	0.668286	2.058659	0.024075
H	1.612630	0.567639	0.082982
H	1.212498	1.434838	1.571206
H	-2.986019	1.103738	0.749793
H	-2.075812	4.066326	-3.852080
H	-0.291696	2.447810	-4.371239
H	-3.866460	4.835026	-2.384013
H	0.375071	-2.381227	0.609084
H	-4.762900	2.698717	1.215873
H	-5.210565	4.584858	-0.337977
H	2.027430	-1.200170	2.888238
H	1.663638	-4.116000	0.452030
H	4.248255	-1.931124	3.083988
H	3.465754	-5.702057	0.003188
H	6.056964	-3.533906	2.632316
H	5.678173	-5.432235	1.083920

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	C6	1.456045
N1	C2	1.453137
N1	C8	1.445091
C2	H24	1.101009
C2	C3	1.505445
C2	H23	1.094827
C3	C4	1.426051
C3	C7	1.371169
C4	C5	1.421147
C4	C9	1.417033
C5	C12	1.415414
C5	C10	1.415016
C6	H25	1.094720
C6	H26	1.093765
C6	C13	1.501778
C7	C11	1.409125
C7	H27	1.083937
C8	H30	1.091491
C8	H28	1.090972
C8	H29	1.099911
C9	H31	1.081051
C9	C14	1.368603
C10	H32	1.083485
C10	C11	1.365102
C11	H33	1.082495
C12	C15	1.366983
C12	H34	1.083760
C13	H35	1.086509
C13	C16	1.334115
C14	C15	1.409367
C14	H36	1.082790
C15	H37	1.082474
C16	H38	1.087725
C16	C17	1.466735
C17	C19	1.396434
C17	C18	1.398574
C18	H39	1.082875
C18	C20	1.384624
C19	C21	1.387539
C19	H40	1.083928
C20	C22	1.390676
C20	H41	1.082755
C21	C22	1.386970
C21	H42	1.082652
C22	H43	1.082455

Solvation input


CPCM Dielectric	-0.01931733Eh
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	-867.68336536	Eh
Nuclear Repulsion	1577.94269285	Eh
Electronic Energy	-2445.62605820	Eh
One Electron Energy	-4306.05343804	Eh
Two Electron Energy	1860.42737983	Eh
Potential Energy	-1731.30377780	Eh
Kinetic Energy	863.62041244	Eh
Virial Ratio	2.00470456
Dispersion correction	-0.018370303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26637	-4.02574	0.24063
y	-2.31297	2.02723	-0.28574
z	3.52997	-3.60434	-0.07437
μ [Debye]			0.96815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68336536	Eh
Final Single Point Energy	-867.70173566
CPCM Dielectric	-0.01931733	Eh
Nuclear Repulsion	1577.94269285	Eh
Dispersion correction	-0.018370303	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License