naftifine_CONF97_octanol

Title:	naftifine_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436001
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_CONF97_octanol
N	-0.896893	-0.638600	-0.246942
C	-2.314027	-0.348594	-0.391512
C	-2.594105	0.818182	-1.300407
C	-2.172461	2.138244	-0.962156
C	-2.478154	3.210208	-1.844606
C	-0.669374	-1.622680	0.798490
C	-3.286785	0.618270	-2.466702
C	-0.295660	-1.042666	-1.499081
C	-1.471584	2.434797	0.232659
C	-3.194411	2.951416	-3.036877
C	-3.593101	1.681489	-3.339302
C	-2.067852	4.522990	-1.513660
C	0.758438	-1.648716	1.235944
C	-1.092874	3.716481	0.528201
C	-1.387912	4.773608	-0.354541
C	1.502480	-2.754140	1.290524
C	2.891909	-2.854253	1.748075
C	3.570069	-1.799805	2.368554
C	3.579785	-4.054464	1.555514
C	4.890442	-1.939177	2.761100
C	4.902644	-4.195437	1.949428
C	5.565591	-3.136400	2.551937
H	-2.715669	-0.133336	0.603551
H	-2.872831	-1.222332	-0.765213
H	-0.995368	-2.634115	0.503530
H	-1.284032	-1.339286	1.659771
H	-3.608477	-0.383611	-2.726182
H	0.768300	-1.237990	-1.361686
H	-0.382506	-0.249948	-2.242612
H	-0.749096	-1.952461	-1.924180
H	-1.221937	1.637631	0.918212
H	-3.422887	3.775543	-3.702206
H	-4.143260	1.482556	-4.250086
H	-2.304318	5.330443	-2.196610
H	1.167761	-0.687949	1.536150
H	-0.558862	3.920843	1.447511
H	-1.078423	5.781772	-0.110518
H	1.059713	-3.688101	0.952759
H	3.065273	-0.860205	2.554890
H	3.070555	-4.887952	1.085462
H	5.395926	-1.109129	3.238388
H	5.414526	-5.135240	1.785473
H	6.597337	-3.241961	2.861739

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	1.446583
N1	C6	1.453653
N1	C2	1.453710
C2	H23	1.094442
C2	C3	1.505291
C2	H24	1.102421
C3	C7	1.371136
C3	C4	1.426451
C4	C9	1.416600
C4	C5	1.421715
C5	C12	1.414662
C5	C10	1.414746
C6	C13	1.493550
C6	H25	1.102848
C6	H26	1.095409
C7	C11	1.409147
C7	H27	1.083781
C8	H28	1.090431
C8	H29	1.090313
C8	H30	1.101835
C9	C14	1.368751
C9	H31	1.080639
C10	C11	1.364965
C10	H32	1.083536
C11	H33	1.082486
C12	H34	1.083659
C12	C15	1.366998
C13	H35	1.086620
C13	C16	1.333619
C14	C15	1.408474
C14	H36	1.082619
C15	H37	1.082463
C16	C17	1.466250
C16	H38	1.087387
C17	C19	1.396696
C17	C18	1.398841
C18	C20	1.384522
C18	H39	1.082769
C19	H40	1.083959
C19	C21	1.387443
C20	H41	1.082727
C20	C22	1.390294
C21	C22	1.387110
C21	H42	1.082651
C22	H43	1.082414

Solvation input


CPCM Dielectric	-0.01867732Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68541456	Eh
Nuclear Repulsion	1571.08379118	Eh
Electronic Energy	-2438.76920574	Eh
One Electron Energy	-4292.37984541	Eh
Two Electron Energy	1853.61063967	Eh
Potential Energy	-1731.30833497	Eh
Kinetic Energy	863.62292041	Eh
Virial Ratio	2.00470401
Dispersion correction	-0.017856604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04180	-1.27754	-0.23574
y	-6.54018	6.19413	-0.34605
z	-0.13539	0.08890	-0.04649
μ [Debye]			1.07083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68541456	Eh
Final Single Point Energy	-867.70327116
CPCM Dielectric	-0.01867732	Eh
Nuclear Repulsion	1571.08379118	Eh
Dispersion correction	-0.017856604	Eh

Report data

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