naftifine_CONF68_gas

Title:	naftifine_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436089
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_CONF68_gas
N	-1.920739	-0.834956	0.472700
C	-1.329156	-0.754086	-0.850232
C	-1.725096	0.481862	-1.612202
C	-1.360886	1.782317	-1.157530
C	-1.724285	2.913387	-1.935474
C	-1.381850	-1.946749	1.233210
C	-2.424327	0.356974	-2.783716
C	-3.364057	-0.861738	0.427602
C	-0.633150	1.997385	0.036625
C	-2.448021	2.730846	-3.135668
C	-2.791159	1.478517	-3.551748
C	-1.348788	4.204244	-1.499981
C	0.059114	-1.740559	1.572645
C	-0.278030	3.258468	0.428073
C	-0.638581	4.376929	-0.346369
C	1.031404	-2.597376	1.265106
C	2.456195	-2.450270	1.572890
C	3.281723	-3.573797	1.532130
C	3.034383	-1.219579	1.890476
C	4.634528	-3.479958	1.817554
C	4.385080	-1.123184	2.174239
C	5.191862	-2.253045	2.141785
H	-1.588735	-1.637948	-1.459868
H	-0.241025	-0.776683	-0.739214
H	-1.511793	-2.914630	0.716835
H	-1.954827	-2.015593	2.163707
H	-2.701257	-0.631603	-3.130209
H	-3.764693	-0.873376	1.441838
H	-3.768421	-1.736875	-0.106833
H	-3.744221	0.032196	-0.064866
H	-0.379888	1.151624	0.658327
H	-2.721494	3.600078	-3.721357
H	-3.344092	1.339119	-4.471251
H	-1.631998	5.059769	-2.101267
H	0.280951	-0.828377	2.119788
H	0.278155	3.400504	1.345531
H	-0.355460	5.370252	-0.023841
H	0.759543	-3.512462	0.744342
H	2.854218	-4.536501	1.277943
H	2.428067	-0.322644	1.893037
H	5.253875	-4.366623	1.784035
H	4.814898	-0.158691	2.411106
H	6.248853	-2.174017	2.358444

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	1.450814
N1	C2	1.451434
N1	C8	1.444271
C2	H23	1.104649
C2	C3	1.504970
C2	H24	1.094013
C3	C4	1.424977
C3	C7	1.370024
C4	C5	1.420062
C4	C9	1.414871
C5	C12	1.413140
C5	C10	1.413358
C6	H25	1.104682
C6	H26	1.094928
C6	C13	1.494693
C7	C11	1.407941
C7	H27	1.083528
C8	H30	1.089113
C8	H29	1.102268
C8	H28	1.090559
C9	H31	1.079799
C9	C14	1.367360
C10	H32	1.083228
C10	C11	1.363523
C11	H33	1.081967
C12	C15	1.365663
C12	H34	1.083363
C13	C16	1.331940
C13	H35	1.086579
C14	C15	1.407378
C14	H36	1.082241
C15	H37	1.082069
C16	C17	1.465060
C16	H38	1.087422
C17	C19	1.396339
C17	C18	1.394801
C18	H39	1.083592
C18	C20	1.385768
C19	C21	1.383545
C19	H40	1.082644
C20	H41	1.082076
C20	C22	1.386024
C21	H42	1.082172
C21	C22	1.388718
C22	H43	1.081858

Total SCF energy

	Value	Units
Total Energy	-867.66380967	Eh
Nuclear Repulsion	1610.76510111	Eh
Electronic Energy	-2478.42891079	Eh
One Electron Energy	-4370.87206212	Eh
Two Electron Energy	1892.44315133	Eh
Potential Energy	-1731.32033271	Eh
Kinetic Energy	863.65652304	Eh
Virial Ratio	2.00463991
Dispersion correction	-0.018742986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49150	4.41293	-0.07858
y	-6.18152	5.92188	-0.25964
z	2.88228	-2.86828	0.01400
μ [Debye]			0.69043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66380967	Eh
Final Single Point Energy	-867.68255266
Nuclear Repulsion	1610.76510111	Eh
Dispersion correction	-0.018742986	Eh

Report data

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