naftifine_CONF9_water

Title:	naftifine_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435929
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_CONF9_water
N	-2.933823	-0.926830	0.731848
C	-3.086666	-0.131317	-0.483352
C	-1.806790	0.231479	-1.188409
C	-0.860262	1.137520	-0.625991
C	0.345638	1.404834	-1.327227
C	-2.206261	-2.171875	0.495022
C	-1.545277	-0.322709	-2.415700
C	-4.255701	-1.217250	1.255093
C	-1.056581	1.763905	0.626885
C	0.570970	0.803314	-2.588109
C	-0.360465	-0.037788	-3.124276
C	1.317616	2.251960	-0.744803
C	-0.724311	-1.981562	0.315170
C	-0.102539	2.586864	1.163484
C	1.103814	2.827490	0.477065
C	0.058452	-1.437825	1.247852
C	1.474352	-1.090315	1.107625
C	2.101654	-0.406933	2.152292
C	2.219263	-1.346665	-0.048844
C	3.418354	0.018417	2.046732
C	3.532683	-0.922680	-0.155953
C	4.139575	-0.233551	0.889045
H	-3.627481	0.780500	-0.213043
H	-3.726603	-0.659050	-1.208982
H	-2.615332	-2.717483	-0.369118
H	-2.379750	-2.812987	1.363267
H	-2.261835	-1.009867	-2.849751
H	-4.178059	-1.760811	2.197175
H	-4.875433	-1.816363	0.570952
H	-4.790845	-0.287647	1.453927
H	-1.969477	1.585662	1.176411
H	1.493296	1.017080	-3.114830
H	-0.192018	-0.498938	-4.088672
H	2.239301	2.434588	-1.284185
H	-0.306120	-2.283283	-0.638612
H	-0.273028	3.052756	2.125462
H	1.855511	3.469225	0.917542
H	-0.386568	-1.143096	2.194179
H	1.541122	-0.193174	3.054870
H	1.768448	-1.866763	-0.884583
H	3.877251	0.552967	2.868415
H	4.086666	-1.125479	-1.063544
H	5.164263	0.102153	0.798424

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	C2	1.460450
N1	C8	1.451031
N1	C6	1.461359
C2	H23	1.094056
C2	C3	1.505593
C2	H24	1.102071
C3	C7	1.371771
C3	C4	1.425882
C4	C9	1.414425
C4	C5	1.420346
C5	C12	1.414773
C5	C10	1.415070
C6	C13	1.504906
C6	H25	1.100802
C6	H26	1.093148
C7	C11	1.409624
C7	H27	1.083532
C8	H29	1.100479
C8	H28	1.090415
C8	H30	1.090906
C9	H31	1.080337
C9	C14	1.369451
C10	H32	1.083428
C10	C11	1.364734
C11	H33	1.082171
C12	C15	1.367446
C12	H34	1.083416
C13	H35	1.084260
C13	C16	1.333515
C14	H36	1.082369
C14	C15	1.408673
C15	H37	1.082078
C16	C17	1.464650
C16	H38	1.086482
C17	C18	1.397086
C17	C19	1.399296
C18	C20	1.387719
C18	H39	1.083760
C19	C21	1.384308
C19	H40	1.082680
C20	H41	1.082355
C20	C22	1.387042
C21	C22	1.391128
C21	H42	1.082472
C22	H43	1.082079

Solvation input


CPCM Dielectric	-0.02286959Eh
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	-867.66568094	Eh
Nuclear Repulsion	1774.08813485	Eh
Electronic Energy	-2641.75381580	Eh
One Electron Energy	-4699.55718101	Eh
Two Electron Energy	2057.80336522	Eh
Potential Energy	-1731.30158028	Eh
Kinetic Energy	863.63589933	Eh
Virial Ratio	2.00466607
Dispersion correction	-0.025790867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02659	8.49585	-0.53074
y	-5.03761	4.76784	-0.26977
z	2.67588	-2.98031	-0.30443
μ [Debye]			1.69966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66568094	Eh
Final Single Point Energy	-867.69147181
CPCM Dielectric	-0.02286959	Eh
Nuclear Repulsion	1774.08813485	Eh
Dispersion correction	-0.025790867	Eh

Report data

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