naftifine_CONF34_octanol

Title:	naftifine_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436035
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_CONF34_octanol
N	-2.264592	-0.482592	1.045173
C	-1.455645	0.644125	1.482378
C	-0.800955	1.407322	0.360387
C	-1.563636	2.060059	-0.652446
C	-0.885644	2.753820	-1.692973
C	-1.579267	-1.409839	0.157844
C	0.567518	1.493729	0.319653
C	-2.890450	-1.132698	2.174975
C	-2.980323	2.060528	-0.661653
C	0.528276	2.798487	-1.698463
C	1.238922	2.187554	-0.705860
C	-1.635837	3.398854	-2.704050
C	-0.316403	-2.021186	0.691962
C	-3.678482	2.701265	-1.649716
C	-3.002607	3.373354	-2.686937
C	0.857871	-1.894525	0.072642
C	2.152322	-2.424737	0.508572
C	2.282451	-3.440962	1.459977
C	3.315981	-1.885794	-0.045312
C	3.533951	-3.885810	1.853666
C	4.569255	-2.328383	0.350783
C	4.683667	-3.330199	1.303984
H	-0.668046	0.336554	2.187960
H	-2.112767	1.316233	2.045300
H	-1.359962	-0.904674	-0.786737
H	-2.294019	-2.203208	-0.083594
H	1.152642	1.006399	1.090212
H	-3.537688	-1.940508	1.829312
H	-3.518104	-0.418408	2.712133
H	-2.186111	-1.557727	2.905369
H	-3.518216	1.539136	0.117170
H	1.035397	3.327710	-2.496434
H	2.320779	2.226529	-0.702252
H	-1.106448	3.918473	-3.494070
H	-0.386649	-2.572211	1.626241
H	-4.760960	2.691065	-1.635829
H	-3.567500	3.870690	-3.464979
H	0.890387	-1.305472	-0.840938
H	1.399586	-3.898891	1.889087
H	3.235410	-1.103812	-0.792000
H	3.613342	-4.676490	2.589088
H	5.457239	-1.890986	-0.087719
H	5.660093	-3.680740	1.612689

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	1.454926
N1	C2	1.454316
N1	C8	1.445956
C2	H23	1.101253
C2	C3	1.506636
C2	H24	1.095637
C3	C4	1.426036
C3	C7	1.371803
C4	C9	1.416717
C4	C5	1.422559
C5	C12	1.414615
C5	C10	1.414636
C6	H25	1.093398
C6	H26	1.094805
C6	C13	1.501284
C7	H27	1.083338
C7	C11	1.408493
C8	H28	1.091310
C8	H30	1.100099
C8	H29	1.092107
C9	C14	1.369028
C9	H31	1.080622
C10	H32	1.083516
C10	C11	1.365107
C11	H33	1.082565
C12	H34	1.083692
C12	C15	1.367115
C13	C16	1.333612
C13	H35	1.086941
C14	H36	1.082615
C14	C15	1.408665
C15	H37	1.082496
C16	H38	1.087506
C16	C17	1.465184
C17	C18	1.398148
C17	C19	1.396907
C18	C20	1.385328
C18	H39	1.083183
C19	H40	1.084219
C19	C21	1.386893
C20	H41	1.082739
C20	C22	1.390216
C21	C22	1.387558
C21	H42	1.082643
C22	H43	1.082398

Solvation input


CPCM Dielectric	-0.01755097Eh
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	-867.68219646	Eh
Nuclear Repulsion	1648.05084187	Eh
Electronic Energy	-2515.73303833	Eh
One Electron Energy	-4446.35160320	Eh
Two Electron Energy	1930.61856487	Eh
Potential Energy	-1731.30294282	Eh
Kinetic Energy	863.62074635	Eh
Virial Ratio	2.00470282
Dispersion correction	-0.020448097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95446	4.07467	0.12021
y	-5.61078	5.36079	-0.24999
z	5.85747	-5.51666	0.34081
μ [Debye]			1.11692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68219646	Eh
Final Single Point Energy	-867.70264456
CPCM Dielectric	-0.01755097	Eh
Nuclear Repulsion	1648.05084187	Eh
Dispersion correction	-0.020448097	Eh

Report data

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