naftifine_CONF18_water

Title:	naftifine_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435972
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_CONF18_water
N	-3.183223	-1.550961	-0.224225
C	-3.105482	-0.209670	-0.792450
C	-2.114615	0.762506	-0.179413
C	-0.862854	1.083582	-0.787332
C	0.036785	1.951729	-0.107770
C	-2.005647	-2.383506	-0.415925
C	-2.434701	1.357827	1.018565
C	-3.678951	-1.596826	1.134303
C	-0.453836	0.568175	-2.042566
C	-0.326551	2.502068	1.141578
C	-1.545933	2.219763	1.687549
C	1.295954	2.250167	-0.683557
C	-0.758860	-1.941430	0.292634
C	0.762402	0.884679	-2.582203
C	1.654984	1.731442	-1.894685
C	0.442639	-1.922975	-0.283590
C	1.681812	-1.390663	0.286811
C	2.852405	-1.449311	-0.473837
C	1.739864	-0.754313	1.531466
C	4.038030	-0.895054	-0.014104
C	2.922515	-0.201096	1.991879
C	4.079088	-0.267440	1.222580
H	-4.102484	0.227997	-0.699051
H	-2.931787	-0.316015	-1.862987
H	-1.802943	-2.466846	-1.487227
H	-2.276315	-3.389755	-0.077841
H	-3.401981	1.165112	1.466137
H	-3.005300	-1.189749	1.898300
H	-3.885631	-2.633451	1.406380
H	-4.618362	-1.046686	1.203466
H	-1.105167	-0.096616	-2.592229
H	0.370993	3.156563	1.650156
H	-1.836474	2.655166	2.634729
H	1.972343	2.900358	-0.141927
H	-0.877142	-1.605464	1.318418
H	1.046484	0.473455	-3.542077
H	2.620046	1.962964	-2.325995
H	0.526765	-2.270637	-1.310204
H	2.827611	-1.926438	-1.446398
H	0.850796	-0.669646	2.143575
H	4.929223	-0.949691	-0.625743
H	2.940877	0.291853	2.955245
H	4.999384	0.172504	1.582756

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	1.446875
N1	C6	1.454842
N1	C2	1.458761
C2	H24	1.089738
C2	C3	1.517484
C2	H23	1.092835
C3	C7	1.375505
C3	C4	1.428132
C4	C9	1.417234
C4	C5	1.422967
C5	C10	1.412712
C5	C12	1.416369
C6	C13	1.500655
C6	H25	1.093491
C6	H26	1.095490
C7	H27	1.083093
C7	C11	1.407260
C8	H28	1.096909
C8	H30	1.090839
C8	H29	1.091482
C9	H31	1.080883
C9	C14	1.367705
C10	H32	1.083320
C10	C11	1.365530
C11	H33	1.082192
C12	H34	1.083334
C12	C15	1.365580
C13	H35	1.085862
C13	C16	1.332657
C14	H36	1.082204
C14	C15	1.409394
C15	H37	1.082116
C16	H38	1.087144
C16	C17	1.464330
C17	C19	1.399099
C17	C18	1.397252
C18	C20	1.387178
C18	H39	1.083577
C19	C21	1.384447
C19	H40	1.082722
C20	C22	1.387434
C20	H41	1.082272
C21	H42	1.082317
C21	C22	1.390641
C22	H43	1.081768

Solvation input


CPCM Dielectric	-0.02320721Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66629799	Eh
Nuclear Repulsion	1773.20262990	Eh
Electronic Energy	-2640.86892789	Eh
One Electron Energy	-4697.23413964	Eh
Two Electron Energy	2056.36521175	Eh
Potential Energy	-1731.31463588	Eh
Kinetic Energy	863.64833789	Eh
Virial Ratio	2.00465231
Dispersion correction	-0.026201988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30898	6.22147	-0.08750
y	-5.24052	5.32866	0.08814
z	2.03929	-1.86326	0.17603
μ [Debye]			0.54759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66629799	Eh
Final Single Point Energy	-867.69249998
CPCM Dielectric	-0.02320721	Eh
Nuclear Repulsion	1773.2026299	Eh
Dispersion correction	-0.026201988	Eh

Report data

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