naftifine_CONF78_gas

Title:	naftifine_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436084
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_CONF78_gas
N	-1.682795	-1.208644	-0.492438
C	-1.621620	-0.183157	0.532970
C	-2.094408	1.167668	0.067030
C	-1.421602	1.871396	-0.974040
C	-1.882242	3.162405	-1.345345
C	-1.069084	-2.445670	-0.049563
C	-3.172260	1.752756	0.678028
C	-3.025546	-1.418657	-0.981206
C	-0.295798	1.343084	-1.649171
C	-3.000163	3.720760	-0.685120
C	-3.632039	3.030721	0.306890
C	-1.209025	3.872706	-2.364748
C	0.404999	-2.301841	0.149176
C	0.338115	2.057260	-2.627852
C	-0.121940	3.335779	-2.993431
C	1.038543	-2.600895	1.282321
C	2.475320	-2.496573	1.545529
C	2.931080	-2.623058	2.857904
C	3.419280	-2.265738	0.542347
C	4.277205	-2.505275	3.165528
C	4.763128	-2.145935	0.846896
C	5.199624	-2.262335	2.160422
H	-0.584570	-0.103512	0.872312
H	-2.209997	-0.470848	1.422738
H	-1.244617	-3.194833	-0.828842
H	-1.534143	-2.843299	0.870429
H	-3.684714	1.218868	1.469571
H	-3.725247	-1.765301	-0.203774
H	-3.015109	-2.163249	-1.777431
H	-3.425214	-0.496287	-1.399652
H	0.049701	0.350813	-1.400895
H	-3.344287	4.705804	-0.976221
H	-4.486682	3.458950	0.813753
H	-1.569523	4.856907	-2.638848
H	0.953673	-1.928428	-0.710926
H	1.198313	1.634810	-3.130535
H	0.387135	3.890122	-3.770785
H	0.439111	-2.941704	2.123019
H	2.216262	-2.810380	3.650469
H	3.104495	-2.186889	-0.490260
H	4.604878	-2.603368	4.192124
H	5.477291	-1.964934	0.054245
H	6.251472	-2.168585	2.395429

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	1.444292
N1	C2	1.451491
N1	C6	1.450177
C2	H23	1.094061
C2	C3	1.505110
C2	H24	1.104826
C3	C7	1.370187
C3	C4	1.425387
C4	C5	1.420127
C4	C9	1.415044
C5	C10	1.413296
C5	C12	1.413128
C6	H26	1.104886
C6	H25	1.095141
C6	C13	1.494358
C7	C11	1.407954
C7	H27	1.083599
C8	H28	1.101882
C8	H29	1.090184
C8	H30	1.088852
C9	H31	1.079635
C9	C14	1.367373
C10	C11	1.363637
C10	H32	1.083269
C11	H33	1.081991
C12	H34	1.083393
C12	C15	1.365755
C13	C16	1.332227
C13	H35	1.086396
C14	H36	1.082171
C14	C15	1.407093
C15	H37	1.082004
C16	C17	1.464408
C16	H38	1.087310
C17	C19	1.396682
C17	C18	1.395007
C18	C20	1.385842
C18	H39	1.083611
C19	H40	1.082397
C19	C21	1.383123
C20	C22	1.385682
C20	H41	1.082077
C21	H42	1.082167
C21	C22	1.389039
C22	H43	1.081851

Total SCF energy

	Value	Units
Total Energy	-867.66396168	Eh
Nuclear Repulsion	1607.52019813	Eh
Electronic Energy	-2475.18415981	Eh
One Electron Energy	-4364.41539717	Eh
Two Electron Energy	1889.23123736	Eh
Potential Energy	-1731.32099513	Eh
Kinetic Energy	863.65703345	Eh
Virial Ratio	2.00463949
Dispersion correction	-0.018526770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88801	3.81177	-0.07623
y	-7.08681	6.87380	-0.21301
z	0.55339	-0.41854	0.13485
μ [Debye]			0.66946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66396168	Eh
Final Single Point Energy	-867.68248845
Nuclear Repulsion	1607.52019813	Eh
Dispersion correction	-0.018526770	Eh

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