naftifine_CONF139_octanol

Title:	naftifine_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436062
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_CONF139_octanol
N	-1.776985	-0.716727	1.105759
C	-1.061239	0.549651	1.205016
C	-0.894990	1.337159	-0.080423
C	-1.821932	2.336375	-0.506900
C	-1.616867	2.985540	-1.757941
C	-1.106991	-1.735815	0.320152
C	0.190192	1.063526	-0.878426
C	-3.167144	-0.581760	0.734413
C	-2.937777	2.740799	0.268567
C	-0.495936	2.646461	-2.548878
C	0.395860	1.709987	-2.111105
C	-2.532624	3.972861	-2.192758
C	0.207621	-2.139925	0.906464
C	-3.802578	3.703975	-0.174486
C	-3.605274	4.324892	-1.423084
C	1.312792	-2.327859	0.183415
C	2.621144	-2.777384	0.668479
C	3.625094	-3.050226	-0.263733
C	2.921414	-2.939473	2.025062
C	4.882196	-3.477540	0.138596
C	4.176118	-3.364226	2.427649
C	5.163574	-3.637548	1.487366
H	-0.065268	0.336805	1.600670
H	-1.557457	1.150822	1.969231
H	-0.979724	-1.464462	-0.739959
H	-1.761755	-2.614606	0.325442
H	0.917897	0.332628	-0.546542
H	-3.675483	0.098118	1.418935
H	-3.661929	-1.551169	0.818999
H	-3.336123	-0.218283	-0.288995
H	-3.113899	2.292436	1.235868
H	-0.350864	3.148279	-3.498193
H	1.264729	1.460153	-2.706654
H	-2.364411	4.451494	-3.150472
H	0.206324	-2.323234	1.977575
H	-4.644086	3.994066	0.441670
H	-4.298609	5.082704	-1.764586
H	1.260953	-2.143445	-0.887181
H	3.415020	-2.927051	-1.320024
H	2.172973	-2.727765	2.778508
H	5.642475	-3.683956	-0.604038
H	4.387412	-3.481077	3.483128
H	6.143568	-3.968673	1.806196

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	1.458032
N1	C8	1.445218
N1	C6	1.450728
C2	C3	1.516628
C2	H24	1.091633
C2	H23	1.092613
C3	C4	1.428123
C3	C7	1.374519
C4	C9	1.417751
C4	C5	1.424279
C5	C10	1.413167
C5	C12	1.415090
C6	H26	1.095909
C6	H25	1.101665
C6	C13	1.495082
C7	H27	1.083473
C7	C11	1.407021
C8	H29	1.091660
C8	H30	1.099106
C8	H28	1.090510
C9	H31	1.080611
C9	C14	1.368168
C10	C11	1.365258
C10	H32	1.083543
C11	H33	1.082603
C12	H34	1.083790
C12	C15	1.366346
C13	C16	1.333987
C13	H35	1.086684
C14	H36	1.082560
C14	C15	1.408355
C15	H37	1.082412
C16	H38	1.087599
C16	C17	1.465996
C17	C18	1.396917
C17	C19	1.398840
C18	C20	1.387361
C18	H39	1.083999
C19	H40	1.082897
C19	C21	1.384476
C20	C22	1.387068
C20	H41	1.082653
C21	C22	1.390650
C21	H42	1.082744
C22	H43	1.082444

Solvation input


CPCM Dielectric	-0.01858368Eh
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	-867.68176700	Eh
Nuclear Repulsion	1610.22681886	Eh
Electronic Energy	-2477.90858586	Eh
One Electron Energy	-4370.44891168	Eh
Two Electron Energy	1892.54032581	Eh
Potential Energy	-1731.29597203	Eh
Kinetic Energy	863.61420503	Eh
Virial Ratio	2.00470993
Dispersion correction	-0.019399225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14539	3.99040	-0.15500
y	-4.55217	4.59747	0.04531
z	2.28112	-2.50340	-0.22228
μ [Debye]			0.69835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.681767	Eh
Final Single Point Energy	-867.70116623
CPCM Dielectric	-0.01858368	Eh
Nuclear Repulsion	1610.22681886	Eh
Dispersion correction	-0.019399225	Eh

Report data

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