naftifine_CONF179_octanol

Title:	naftifine_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436047
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_CONF179_octanol
N	-1.553957	-0.903699	0.306972
C	-0.801353	0.341007	0.347859
C	-1.043644	1.182941	-0.880254
C	-1.773888	2.406591	-0.861232
C	-1.953595	3.122449	-2.080384
C	-1.071629	-1.853460	1.296083
C	-0.541379	0.725464	-2.074551
C	-2.974731	-0.675940	0.453353
C	-2.347829	2.953038	0.315547
C	-1.414060	2.609654	-3.280199
C	-0.721019	1.431533	-3.276135
C	-2.679271	4.338040	-2.076959
C	0.313383	-2.324290	0.989810
C	-3.046765	4.128608	0.285708
C	-3.215324	4.833827	-0.922607
C	1.304539	-2.348070	1.882144
C	2.677982	-2.814175	1.665545
C	3.572397	-2.787516	2.738391
C	3.147811	-3.271016	0.429342
C	4.889639	-3.196750	2.586948
C	4.462660	-3.677125	0.276440
C	5.341777	-3.641816	1.353480
H	0.262054	0.092644	0.376002
H	-0.995112	0.899958	1.274050
H	-1.745335	-2.716857	1.269795
H	-1.117884	-1.456303	2.324101
H	0.015094	-0.204650	-2.090436
H	-3.250111	-0.224572	1.419155
H	-3.514106	-1.620274	0.362695
H	-3.342811	-0.018869	-0.335483
H	-2.237004	2.439077	1.260301
H	-1.558413	3.163209	-4.200494
H	-0.304681	1.037906	-4.194659
H	-2.805252	4.869648	-3.012952
H	0.469603	-2.675767	-0.026739
H	-3.475131	4.521621	1.199012
H	-3.769799	5.763437	-0.931857
H	1.098326	-1.980371	2.884444
H	3.228891	-2.437923	3.705273
H	2.485879	-3.307209	-0.427037
H	5.563103	-3.164785	3.434137
H	4.806507	-4.021499	-0.690830
H	6.369989	-3.956701	1.229040

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	1.446340
N1	C6	1.453625
N1	C2	1.455121
C2	H24	1.098999
C2	H23	1.092388
C2	C3	1.508582
C3	C4	1.425110
C3	C7	1.374009
C4	C9	1.418739
C4	C5	1.425159
C5	C10	1.411954
C5	C12	1.415726
C6	H26	1.103039
C6	H25	1.095457
C6	C13	1.494571
C7	H27	1.083986
C7	C11	1.405207
C8	H28	1.101063
C8	H30	1.090636
C8	H29	1.091289
C9	H31	1.081202
C9	C14	1.367979
C10	H32	1.083607
C10	C11	1.366855
C11	H33	1.082574
C12	H34	1.083772
C12	C15	1.365901
C13	H35	1.086882
C13	C16	1.333872
C14	C15	1.409174
C14	H36	1.082627
C15	H37	1.082452
C16	H38	1.087351
C16	C17	1.466463
C17	C18	1.397028
C17	C19	1.399157
C18	C20	1.387636
C18	H39	1.084008
C19	C21	1.384605
C19	H40	1.082981
C20	C22	1.387067
C20	H41	1.082730
C21	C22	1.390722
C21	H42	1.082791
C22	H43	1.082524

Solvation input


CPCM Dielectric	-0.01916220Eh
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	-867.68329984	Eh
Nuclear Repulsion	1578.69637481	Eh
Electronic Energy	-2446.37967464	Eh
One Electron Energy	-4307.50480196	Eh
Two Electron Energy	1861.12512732	Eh
Potential Energy	-1731.29414828	Eh
Kinetic Energy	863.61084845	Eh
Virial Ratio	2.00471561
Dispersion correction	-0.017992722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58325	3.42855	-0.15470
y	-4.70219	4.74193	0.03974
z	4.58721	-4.19976	0.38745
μ [Debye]			1.06522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68329984	Eh
Final Single Point Energy	-867.70129256
CPCM Dielectric	-0.0191622	Eh
Nuclear Repulsion	1578.69637481	Eh
Dispersion correction	-0.017992722	Eh

Report data

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