naftifine_CONF152_octanol

Title:	naftifine_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436059
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_CONF152_octanol
N	-1.906338	-1.362082	0.050674
C	-1.499912	0.012673	0.260736
C	-1.607047	0.870601	-0.977950
C	-1.541238	2.292556	-0.872742
C	-1.626306	3.082806	-2.052578
C	-1.306585	-2.269548	1.013865
C	-1.728257	0.303196	-2.220695
C	-3.348887	-1.487902	0.047220
C	-1.382600	2.962902	0.365893
C	-1.763192	2.449794	-3.309608
C	-1.808261	1.087995	-3.387958
C	-1.568025	4.492545	-1.952065
C	0.172008	-2.392196	0.831318
C	-1.325795	4.329184	0.431171
C	-1.423432	5.106147	-0.738997
C	1.046025	-2.358666	1.838058
C	2.499107	-2.531869	1.744722
C	3.220517	-2.813766	2.907247
C	3.203795	-2.419873	0.542182
C	4.595085	-2.997611	2.871647
C	4.576932	-2.598792	0.506590
C	5.280010	-2.891580	1.669669
H	-0.456132	0.026237	0.591199
H	-2.074942	0.466236	1.083181
H	-1.756690	-3.254717	0.850008
H	-1.537659	-1.996096	2.056563
H	-1.766721	-0.774729	-2.306206
H	-3.790900	-0.836370	-0.706965
H	-3.805418	-1.229537	1.014967
H	-3.637969	-2.511013	-0.196714
H	-1.299333	2.395132	1.282811
H	-1.827442	3.059431	-4.202976
H	-1.908541	0.598984	-4.348745
H	-1.638597	5.081901	-2.858765
H	0.505835	-2.560027	-0.189027
H	-1.204644	4.817483	1.389750
H	-1.380587	6.185804	-0.674338
H	0.662762	-2.211783	2.844894
H	2.693733	-2.895396	3.851081
H	2.680434	-2.177276	-0.374502
H	5.131013	-3.221707	3.785350
H	5.104581	-2.502413	-0.433965
H	6.353245	-3.029201	1.638081

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	C2	1.448882
N1	C8	1.448030
N1	C6	1.452906
C2	H24	1.101270
C2	C3	1.510583
C2	H23	1.094928
C3	C4	1.427360
C3	C7	1.371516
C4	C9	1.417303
C4	C5	1.422584
C5	C12	1.414519
C5	C10	1.414060
C6	C13	1.494859
C6	H26	1.102447
C6	H25	1.095446
C7	H27	1.081995
C7	C11	1.408834
C8	H28	1.090259
C8	H30	1.090793
C8	H29	1.100776
C9	C14	1.369020
C9	H31	1.081681
C10	C11	1.364795
C10	H32	1.083463
C11	H33	1.082728
C12	C15	1.367095
C12	H34	1.083709
C13	C16	1.333625
C13	H35	1.086606
C14	H36	1.082584
C14	C15	1.408012
C15	H37	1.082440
C16	H38	1.087283
C16	C17	1.466342
C17	C19	1.398296
C17	C18	1.396912
C18	C20	1.387265
C18	H39	1.083968
C19	H40	1.083083
C19	C21	1.385202
C20	H41	1.082724
C20	C22	1.387485
C21	H42	1.082749
C21	C22	1.390250
C22	H43	1.082484

Solvation input


CPCM Dielectric	-0.01801821Eh
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	-867.68417761	Eh
Nuclear Repulsion	1580.49648722	Eh
Electronic Energy	-2448.18066483	Eh
One Electron Energy	-4311.15732436	Eh
Two Electron Energy	1862.97665953	Eh
Potential Energy	-1731.29513791	Eh
Kinetic Energy	863.61096030	Eh
Virial Ratio	2.00471650
Dispersion correction	-0.017335179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67883	4.44984	-0.22899
y	-6.24362	6.13621	-0.10741
z	3.90819	-3.42973	0.47846
μ [Debye]			1.37563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68417761	Eh
Final Single Point Energy	-867.70151279
CPCM Dielectric	-0.01801821	Eh
Nuclear Repulsion	1580.49648722	Eh
Dispersion correction	-0.017335179	Eh

Report data

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