naftifine_CONF60_octanol

Title:	naftifine_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436024
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_CONF60_octanol
N	-1.674206	-0.689061	0.519399
C	-2.816043	-0.293927	-0.288912
C	-2.475950	0.690626	-1.375846
C	-1.926539	1.972203	-1.074303
C	-1.605542	2.855722	-2.141006
C	-0.614092	-1.314259	-0.251714
C	-2.702702	0.354937	-2.686458
C	-2.096267	-1.520794	1.624447
C	-1.691704	2.411100	0.252096
C	-1.854943	2.460185	-3.476545
C	-2.399822	1.237290	-3.742322
C	-1.046250	4.122424	-1.850940
C	0.665819	-1.339995	0.518243
C	-1.157325	3.646473	0.501249
C	-0.822648	4.510590	-0.559272
C	1.406970	-2.431753	0.709249
C	2.677753	-2.515061	1.436528
C	3.301521	-3.758743	1.559896
C	3.296388	-1.409291	2.029942
C	4.494763	-3.899426	2.254027
C	4.485795	-1.548864	2.724636
C	5.092393	-2.794609	2.841993
H	-3.554906	0.151842	0.385073
H	-3.312862	-1.163458	-0.749278
H	-0.451720	-0.719537	-1.155695
H	-0.881039	-2.328938	-0.592136
H	-3.119569	-0.618057	-2.919299
H	-1.252632	-1.752101	2.275461
H	-2.541339	-2.476365	1.305630
H	-2.838385	-0.995375	2.227816
H	-1.927685	1.757558	1.079292
H	-1.610133	3.143111	-4.281458
H	-2.597758	0.935468	-4.762949
H	-0.798026	4.783135	-2.673086
H	0.978137	-0.378525	0.916861
H	-0.987038	3.962428	1.522531
H	-0.391055	5.480639	-0.348024
H	1.049032	-3.373355	0.299848
H	2.842437	-4.629365	1.105686
H	2.848744	-0.426291	1.953884
H	4.956850	-4.875192	2.335198
H	4.943821	-0.679063	3.178632
H	6.021909	-2.899668	3.386672

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	C8	1.446045
N1	C2	1.453716
N1	C6	1.452353
C2	C3	1.505468
C2	H23	1.094936
C2	H24	1.102202
C3	C4	1.426611
C3	C7	1.371790
C4	C9	1.416726
C4	C5	1.421795
C5	C12	1.414737
C5	C10	1.415032
C6	C13	1.493877
C6	H25	1.094185
C6	H26	1.103051
C7	H27	1.083841
C7	C11	1.408947
C8	H28	1.090432
C8	H30	1.091265
C8	H29	1.101294
C9	C14	1.368863
C9	H31	1.080304
C10	H32	1.083607
C10	C11	1.364919
C11	H33	1.082569
C12	H34	1.083549
C12	C15	1.367142
C13	H35	1.086675
C13	C16	1.333313
C14	H36	1.082517
C14	C15	1.408336
C15	H37	1.082540
C16	C17	1.466548
C16	H38	1.087356
C17	C18	1.396800
C17	C19	1.399134
C18	C20	1.387601
C18	H39	1.083996
C19	C21	1.384474
C19	H40	1.082801
C20	C22	1.386898
C20	H41	1.082697
C21	H42	1.082799
C21	C22	1.390545
C22	H43	1.082457

Solvation input


CPCM Dielectric	-0.01768771Eh
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	-867.68449886	Eh
Nuclear Repulsion	1596.16092529	Eh
Electronic Energy	-2463.84542415	Eh
One Electron Energy	-4342.59210314	Eh
Two Electron Energy	1878.74667898	Eh
Potential Energy	-1731.30612289	Eh
Kinetic Energy	863.62162403	Eh
Virial Ratio	2.00470446
Dispersion correction	-0.018222520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50238	2.21085	-0.29153
y	-6.69497	6.39868	-0.29629
z	4.22613	-4.32940	-0.10327
μ [Debye]			1.08865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68449886	Eh
Final Single Point Energy	-867.70272138
CPCM Dielectric	-0.01768771	Eh
Nuclear Repulsion	1596.16092529	Eh
Dispersion correction	-0.018222520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License