naftifine_CONF167_gas

Title:	naftifine_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436115
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_CONF167_gas
N	-2.039094	-1.493336	0.158263
C	-1.803937	-0.109101	0.511854
C	-1.445236	0.765998	-0.665495
C	-1.381162	2.180678	-0.502991
C	-1.022699	2.992500	-1.611626
C	-1.728976	-2.405137	1.234931
C	-1.139369	0.221425	-1.884854
C	-3.373983	-1.692487	-0.360925
C	-1.647647	2.820528	0.731120
C	-0.730787	2.384932	-2.853680
C	-0.784654	1.028878	-2.983202
C	-0.956463	4.394606	-1.451733
C	-0.263544	-2.575747	1.497545
C	-1.572240	4.180401	0.856787
C	-1.224896	4.980180	-0.247061
C	0.713708	-2.175382	0.686033
C	2.153211	-2.331671	0.909414
C	3.037578	-1.593383	0.122196
C	2.690099	-3.188170	1.873259
C	4.408693	-1.690782	0.299648
C	4.058293	-3.287642	2.052297
C	4.925300	-2.537798	1.267677
H	-0.979471	-0.065910	1.229529
H	-2.679448	0.311805	1.033957
H	-2.144238	-3.386290	0.978705
H	-2.230433	-2.123509	2.178687
H	-1.172695	-0.853962	-2.000944
H	-3.560168	-1.008712	-1.188803
H	-4.161022	-1.524423	0.390739
H	-3.483074	-2.708320	-0.742519
H	-1.912134	2.230653	1.598217
H	-0.459700	3.010703	-3.695290
H	-0.555547	0.561575	-3.932066
H	-0.683658	5.002721	-2.305871
H	-0.028292	-3.075345	2.432610
H	-1.780089	4.645461	1.811517
H	-1.168812	6.055097	-0.137554
H	0.438781	-1.660007	-0.228812
H	2.640062	-0.926460	-0.633900
H	2.033285	-3.796390	2.482363
H	5.074218	-1.104853	-0.320863
H	4.452580	-3.958752	2.804378
H	5.995082	-2.619252	1.408065

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	1.446080
N1	C2	1.447906
N1	C6	1.444565
C2	H23	1.093923
C2	C3	1.510171
C2	H24	1.102848
C3	C7	1.370019
C3	C4	1.425424
C4	C9	1.415434
C4	C5	1.420078
C5	C12	1.412747
C5	C10	1.413170
C6	H26	1.105192
C6	H25	1.095790
C6	C13	1.498521
C7	H27	1.082148
C7	C11	1.408606
C8	H29	1.101215
C8	H28	1.089768
C8	H30	1.090611
C9	C14	1.367747
C9	H31	1.081556
C10	C11	1.363290
C10	H32	1.083229
C11	H33	1.082222
C12	H34	1.083410
C12	C15	1.366085
C13	C16	1.331865
C13	H35	1.085950
C14	H36	1.082124
C14	C15	1.406689
C15	H37	1.081935
C16	C17	1.465092
C16	H38	1.085420
C17	C19	1.396723
C17	C18	1.395309
C18	C20	1.385977
C18	H39	1.083737
C19	C21	1.383439
C19	H40	1.082748
C20	H41	1.082252
C20	C22	1.386145
C21	H42	1.082348
C21	C22	1.389099
C22	H43	1.082025

Total SCF energy

	Value	Units
Total Energy	-867.66193841	Eh
Nuclear Repulsion	1623.25996741	Eh
Electronic Energy	-2490.92190583	Eh
One Electron Energy	-4395.95959833	Eh
Two Electron Energy	1905.03769250	Eh
Potential Energy	-1731.30202032	Eh
Kinetic Energy	863.64008191	Eh
Virial Ratio	2.00465687
Dispersion correction	-0.018516226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98184	5.65577	-0.32607
y	-6.59828	6.52149	-0.07680
z	3.02424	-2.78248	0.24176
μ [Debye]			1.05007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66193841	Eh
Final Single Point Energy	-867.68045464
Nuclear Repulsion	1623.25996741	Eh
Dispersion correction	-0.018516226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License