naftifine_CONF4_octanol

Title:	naftifine_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436032
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_CONF4_octanol
N	-3.077413	-0.778832	0.674309
C	-3.047985	-0.310740	-0.704719
C	-1.702039	0.166563	-1.177421
C	-1.049020	1.275942	-0.566014
C	0.251312	1.643677	-1.006372
C	-2.151591	-1.870433	0.944022
C	-1.080810	-0.484967	-2.211160
C	-4.433643	-1.135395	1.033621
C	-1.639899	2.028132	0.478376
C	0.864476	0.918382	-2.053738
C	0.204275	-0.116051	-2.653005
C	0.915705	2.727708	-0.385311
C	-0.742463	-1.402194	1.126281
C	-0.976543	3.078211	1.053872
C	0.317733	3.430655	0.623364
C	0.317404	-1.971174	0.553155
C	1.707688	-1.519384	0.645252
C	2.107386	-0.420652	1.414010
C	2.678590	-2.172886	-0.118104
C	3.422439	0.012497	1.402478
C	3.996682	-1.740988	-0.128695
C	4.375030	-0.642366	0.629656
H	-3.773273	0.505678	-0.786815
H	-3.394348	-1.095473	-1.397362
H	-2.197519	-2.663210	0.179280
H	-2.474642	-2.334193	1.881994
H	-1.574645	-1.327833	-2.680324
H	-4.484501	-1.414250	2.087018
H	-4.842568	-1.971519	0.445489
H	-5.095121	-0.279342	0.888638
H	-2.624493	1.762604	0.835733
H	1.861872	1.196763	-2.372801
H	0.670473	-0.668126	-3.459049
H	1.909470	2.993759	-0.725915
H	-0.624793	-0.546173	1.783974
H	-1.446927	3.641137	1.850156
H	0.833260	4.259737	1.091070
H	0.152365	-2.817969	-0.108533
H	1.386175	0.113088	2.020419
H	2.390212	-3.025729	-0.722016
H	3.706943	0.870697	1.998366
H	4.727389	-2.260888	-0.735543
H	5.401048	-0.297309	0.620017

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	C6	1.456532
N1	C8	1.447619
N1	C2	1.456604
C2	C3	1.504273
C2	H23	1.095135
C2	H24	1.102510
C3	C4	1.425122
C3	C7	1.370778
C4	C9	1.416220
C4	C5	1.421270
C5	C12	1.415012
C5	C10	1.413859
C6	H26	1.095092
C6	C13	1.496031
C6	H25	1.102468
C7	H27	1.083702
C7	C11	1.408108
C8	H28	1.090867
C8	H29	1.101010
C8	H30	1.091513
C9	H31	1.080571
C9	C14	1.368906
C10	C11	1.365664
C10	H32	1.083557
C11	H33	1.082513
C12	C15	1.367161
C12	H34	1.083680
C13	H35	1.085900
C13	C16	1.332490
C14	H36	1.082689
C14	C15	1.408795
C15	H37	1.082541
C16	H38	1.087258
C16	C17	1.464748
C17	C18	1.399271
C17	C19	1.397293
C18	C20	1.384599
C18	H39	1.082938
C19	C21	1.387089
C19	H40	1.084072
C20	H41	1.082835
C20	C22	1.390514
C21	H42	1.082817
C21	C22	1.387521
C22	H43	1.082530

Solvation input


CPCM Dielectric	-0.01889494Eh
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	-867.68064917	Eh
Nuclear Repulsion	1749.83516372	Eh
Electronic Energy	-2617.51581289	Eh
One Electron Energy	-4650.66866735	Eh
Two Electron Energy	2033.15285446	Eh
Potential Energy	-1731.31373253	Eh
Kinetic Energy	863.63308336	Eh
Virial Ratio	2.00468667
Dispersion correction	-0.024401849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88178	8.38603	-0.49574
y	-5.14403	4.83021	-0.31382
z	2.60346	-2.73889	-0.13543
μ [Debye]			1.53055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68064917	Eh
Final Single Point Energy	-867.70505102
CPCM Dielectric	-0.01889494	Eh
Nuclear Repulsion	1749.83516372	Eh
Dispersion correction	-0.024401849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License