naftifine_CONF71_octanol

Title:	naftifine_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436018
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_CONF71_octanol
N	-1.653313	-1.270120	-0.854316
C	-1.757526	-0.453186	0.345329
C	-2.234800	0.947230	0.071416
C	-1.426463	1.875151	-0.649950
C	-1.914679	3.191011	-0.876117
C	-0.947772	-2.514434	-0.583486
C	-3.458926	1.353440	0.537420
C	-2.952602	-1.524491	-1.437448
C	-0.138686	1.546247	-1.139489
C	-3.185873	3.560068	-0.376310
C	-3.939670	2.660360	0.320669
C	-1.116252	4.115581	-1.589940
C	0.496441	-2.279294	-0.278925
C	0.614805	2.464977	-1.818451
C	0.120590	3.763027	-2.053397
C	1.092781	-2.674598	0.846454
C	2.498380	-2.468000	1.209669
C	3.318700	-1.535546	0.566771
C	3.043986	-3.215249	2.255960
C	4.639507	-1.371179	0.950103
C	4.367669	-3.053473	2.638353
C	5.171870	-2.129953	1.986265
H	-0.773202	-0.408949	0.818865
H	-2.429856	-0.915821	1.086848
H	-1.018400	-3.132025	-1.484660
H	-1.416723	-3.093926	0.229393
H	-4.074490	0.652138	1.088820
H	-3.438189	-0.590340	-1.720548
H	-3.637071	-2.063340	-0.763611
H	-2.842121	-2.119483	-2.344998
H	0.256756	0.553639	-0.977467
H	-3.547136	4.566722	-0.549986
H	-4.909681	2.942878	0.709233
H	-1.501498	5.113909	-1.761221
H	1.059511	-1.760133	-1.049759
H	1.597928	2.192643	-2.180873
H	0.723708	4.478556	-2.597401
H	0.498564	-3.211991	1.581632
H	2.921497	-0.918838	-0.230146
H	2.421784	-3.936406	2.773288
H	5.256010	-0.639120	0.443882
H	4.769033	-3.647424	3.449667
H	6.203337	-1.995686	2.285783

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	1.446686
N1	C2	1.455125
N1	C6	1.455835
C2	H23	1.093200
C2	H24	1.102683
C2	C3	1.504654
C3	C7	1.371368
C3	C4	1.426469
C4	C5	1.421617
C4	C9	1.416402
C5	C10	1.414901
C5	C12	1.414871
C6	H26	1.102950
C6	H25	1.094770
C6	C13	1.494590
C7	H27	1.083875
C7	C11	1.409303
C8	H29	1.101323
C8	H30	1.090811
C8	H28	1.090219
C9	H31	1.080692
C9	C14	1.368504
C10	C11	1.365088
C10	H32	1.083525
C11	H33	1.082460
C12	H34	1.083702
C12	C15	1.367064
C13	H35	1.086628
C13	C16	1.333553
C14	H36	1.082611
C14	C15	1.408681
C15	H37	1.082439
C16	C17	1.466396
C16	H38	1.087369
C17	C19	1.396707
C17	C18	1.398468
C18	C20	1.385096
C18	H39	1.083132
C19	C21	1.387275
C19	H40	1.083896
C20	H41	1.082703
C20	C22	1.390245
C21	H42	1.082636
C21	C22	1.387389
C22	H43	1.082434

Solvation input


CPCM Dielectric	-0.01890483Eh
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	-867.68504089	Eh
Nuclear Repulsion	1615.28863042	Eh
Electronic Energy	-2482.97367130	Eh
One Electron Energy	-4380.77770668	Eh
Two Electron Energy	1897.80403538	Eh
Potential Energy	-1731.30389575	Eh
Kinetic Energy	863.61885486	Eh
Virial Ratio	2.00470831
Dispersion correction	-0.018855849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68057	3.43760	-0.24296
y	-7.54075	7.20014	-0.34061
z	-0.98292	1.17537	0.19244
μ [Debye]			1.17056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68504089	Eh
Final Single Point Energy	-867.70389674
CPCM Dielectric	-0.01890483	Eh
Nuclear Repulsion	1615.28863042	Eh
Dispersion correction	-0.018855849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License