naftifine_CONF9_octanol

Title:	naftifine_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436006
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_octanol
N	-2.911125	-0.928307	0.704254
C	-3.085030	-0.157521	-0.519323
C	-1.808914	0.219160	-1.224179
C	-0.870759	1.123890	-0.646504
C	0.329358	1.418586	-1.346050
C	-2.203066	-2.185056	0.485831
C	-1.543937	-0.313680	-2.459627
C	-4.204356	-1.159672	1.313524
C	-1.070623	1.720262	0.620599
C	0.560001	0.837550	-2.615889
C	-0.361610	-0.006788	-3.163428
C	1.289471	2.271319	-0.752728
C	-0.717716	-2.010006	0.310795
C	-0.127583	2.549151	1.166947
C	1.070097	2.823732	0.478477
C	0.049609	-1.422971	1.229318
C	1.468940	-1.084914	1.105988
C	2.088985	-0.403491	2.156142
C	2.226512	-1.350380	-0.039981
C	3.411375	0.006640	2.067808
C	3.546143	-0.942429	-0.129626
C	4.146595	-0.258829	0.922210
H	-3.636740	0.751520	-0.259529
H	-3.719901	-0.703264	-1.237325
H	-2.615470	-2.738558	-0.372349
H	-2.384810	-2.814271	1.361597
H	-2.253847	-1.001225	-2.904519
H	-4.084753	-1.676835	2.266552
H	-4.887432	-1.758536	0.690689
H	-4.696990	-0.206957	1.516144
H	-1.972245	1.504377	1.176465
H	1.478216	1.070631	-3.142093
H	-0.188259	-0.451973	-4.134883
H	2.208122	2.476289	-1.289654
H	-0.288587	-2.360511	-0.621337
H	-0.299666	2.993228	2.139238
H	1.813637	3.469695	0.927351
H	-0.418273	-1.085595	2.150507
H	1.520031	-0.183313	3.052088
H	1.782107	-1.868671	-0.880278
H	3.865020	0.538348	2.894716
H	4.109416	-1.151233	-1.030528
H	5.175073	0.069072	0.843347

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	1.448166
N1	C6	1.458929
N1	C2	1.456535
C2	H24	1.102916
C2	H23	1.094638
C2	C3	1.505717
C3	C7	1.371300
C3	C4	1.425616
C4	C9	1.414622
C4	C5	1.420032
C5	C12	1.414568
C5	C10	1.415376
C6	C13	1.505837
C6	H25	1.101324
C6	H26	1.093576
C7	C11	1.409757
C7	H27	1.083799
C8	H28	1.090883
C8	H29	1.101433
C8	H30	1.091517
C9	H31	1.080979
C9	C14	1.369262
C10	H32	1.083668
C10	C11	1.364578
C11	H33	1.082573
C12	C15	1.367169
C12	H34	1.083615
C13	H35	1.084378
C13	C16	1.333072
C14	C15	1.408483
C14	H36	1.082666
C15	H37	1.082408
C16	C17	1.464238
C16	H38	1.086888
C17	C18	1.397003
C17	C19	1.399154
C18	C20	1.387345
C18	H39	1.083931
C19	C21	1.384155
C19	H40	1.082691
C20	H41	1.082721
C20	C22	1.386873
C21	C22	1.390759
C21	H42	1.082820
C22	H43	1.082361

Solvation input


CPCM Dielectric	-0.01947003Eh
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	-867.67745510	Eh
Nuclear Repulsion	1773.32158480	Eh
Electronic Energy	-2640.99903991	Eh
One Electron Energy	-4697.87046095	Eh
Two Electron Energy	2056.87142104	Eh
Potential Energy	-1731.30882867	Eh
Kinetic Energy	863.63137357	Eh
Virial Ratio	2.00468496
Dispersion correction	-0.025738447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92576	8.41308	-0.51268
y	-4.94900	4.70960	-0.23940
z	2.91799	-3.12712	-0.20914
μ [Debye]			1.53330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6774551	Eh
Final Single Point Energy	-867.70319355
CPCM Dielectric	-0.01947003	Eh
Nuclear Repulsion	1773.3215848	Eh
Dispersion correction	-0.025738447	Eh

Report data

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