naftifine_CONF8_octanol

Title:	naftifine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436011
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_CONF8_octanol
N	-2.768685	-1.396536	-0.411837
C	-3.129842	-0.010478	-0.146559
C	-1.999238	0.861489	0.330340
C	-0.896910	1.186934	-0.512857
C	0.157021	1.987333	0.001541
C	-2.228484	-2.071514	0.761996
C	-2.032379	1.365344	1.605109
C	-3.921674	-2.100581	-0.933663
C	-0.792627	0.717842	-1.843034
C	0.081100	2.475920	1.327816
C	-0.996374	2.177632	2.110018
C	1.277801	2.270529	-0.813507
C	-0.796125	-1.709516	1.052093
C	0.298183	1.018420	-2.614152
C	1.350267	1.796949	-2.094085
C	0.172154	-1.831327	0.144343
C	1.566859	-1.407217	0.278353
C	2.429820	-1.591108	-0.804999
C	2.072430	-0.772995	1.418540
C	3.749178	-1.165927	-0.754965
C	3.388800	-0.348693	1.470295
C	4.235716	-0.542885	0.384264
H	-3.938881	0.045142	0.600822
H	-3.544052	0.404226	-1.070918
H	-2.289688	-3.147200	0.573884
H	-2.845662	-1.889456	1.655617
H	-2.870647	1.126134	2.249018
H	-4.768927	-2.147924	-0.231465
H	-3.650813	-3.124117	-1.195833
H	-4.276973	-1.611298	-1.842337
H	-1.578670	0.100393	-2.254080
H	0.890614	3.086007	1.710795
H	-1.058528	2.552754	3.123559
H	2.080880	2.873159	-0.405851
H	-0.579424	-1.319844	2.040774
H	0.358536	0.647922	-3.629648
H	2.212583	2.017565	-2.709916
H	-0.088913	-2.226865	-0.833591
H	2.056402	-2.068637	-1.703441
H	1.431430	-0.596595	2.273039
H	4.395795	-1.318616	-1.609782
H	3.756850	0.142392	2.362292
H	5.263470	-0.207161	0.427356

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	1.456696
N1	C8	1.448228
N1	C6	1.457840
C2	H23	1.102822
C2	C3	1.505332
C2	H24	1.094527
C3	C4	1.425490
C3	C7	1.371132
C4	C9	1.414317
C4	C5	1.419864
C5	C10	1.415446
C5	C12	1.414444
C6	H25	1.093724
C6	C13	1.505607
C6	H26	1.101187
C7	H27	1.083759
C7	C11	1.409983
C8	H29	1.090745
C8	H30	1.091478
C8	H28	1.101436
C9	H31	1.080771
C9	C14	1.369247
C10	H32	1.083601
C10	C11	1.364465
C11	H33	1.082518
C12	H34	1.083643
C12	C15	1.367263
C13	H35	1.084571
C13	C16	1.332821
C14	H36	1.082656
C14	C15	1.408353
C15	H37	1.082362
C16	H38	1.086720
C16	C17	1.463909
C17	C19	1.399238
C17	C18	1.397200
C18	C20	1.387079
C18	H39	1.083823
C19	C21	1.384031
C19	H40	1.082666
C20	H41	1.082654
C20	C22	1.386630
C21	C22	1.390842
C21	H42	1.082721
C22	H43	1.082056

Solvation input


CPCM Dielectric	-0.01939893Eh
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	-867.67746231	Eh
Nuclear Repulsion	1771.40345662	Eh
Electronic Energy	-2639.08091893	Eh
One Electron Energy	-4694.03213721	Eh
Two Electron Energy	2054.95121828	Eh
Potential Energy	-1731.31628023	Eh
Kinetic Energy	863.63881792	Eh
Virial Ratio	2.00467631
Dispersion correction	-0.025569064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.49891	7.92437	-0.57454
y	-6.35539	6.27652	-0.07887
z	-0.31709	0.52615	0.20907
μ [Debye]			1.56692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67746231	Eh
Final Single Point Energy	-867.70303138
CPCM Dielectric	-0.01939893	Eh
Nuclear Repulsion	1771.40345662	Eh
Dispersion correction	-0.025569064	Eh

Report data

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