naftifine_CONF176_octanol

Title:	naftifine_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436049
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_CONF176_octanol
N	-1.221261	-0.694011	1.001098
C	-2.065237	0.409694	0.590517
C	-1.349940	1.461437	-0.223547
C	-2.103952	2.474493	-0.889567
C	-1.421743	3.469835	-1.642193
C	-0.951723	-1.607076	-0.093210
C	0.018171	1.487856	-0.310263
C	-1.795428	-1.392856	2.133324
C	-3.517330	2.543317	-0.823391
C	-0.009384	3.446663	-1.711461
C	0.691253	2.477427	-1.054508
C	-2.165497	4.472484	-2.306355
C	0.317072	-2.387325	0.042463
C	-4.210147	3.529819	-1.472664
C	-3.530225	4.504344	-2.226993
C	1.281266	-2.152018	0.932701
C	2.542609	-2.886013	1.069650
C	3.510522	-2.395030	1.949737
C	2.831976	-4.061153	0.367932
C	4.723886	-3.044939	2.121108
C	4.042738	-4.711045	0.538379
C	4.996685	-4.207530	1.415292
H	-2.457800	0.889102	1.493416
H	-2.949153	0.049453	0.040222
H	-0.892049	-1.044210	-1.030493
H	-1.786109	-2.313747	-0.242607
H	0.599708	0.732549	0.201262
H	-1.876997	-0.722647	2.990003
H	-1.158301	-2.226147	2.428483
H	-2.797217	-1.799402	1.926000
H	-4.069949	1.812924	-0.248009
H	0.502634	4.208383	-2.287090
H	1.772714	2.460235	-1.099830
H	-1.632313	5.220824	-2.880795
H	0.423857	-3.185265	-0.686687
H	-5.290015	3.561118	-1.404974
H	-4.089786	5.276270	-2.739341
H	1.145188	-1.334719	1.634459
H	3.307410	-1.487818	2.507042
H	2.103995	-4.483084	-0.313538
H	5.456144	-2.641776	2.809148
H	4.242840	-5.620931	-0.013408
H	5.940260	-4.720889	1.548266

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	1.450465
N1	C2	1.448805
N1	C8	1.449133
C2	C3	1.510137
C2	H23	1.095064
C2	H24	1.101774
C3	C4	1.427725
C3	C7	1.371111
C4	C9	1.416599
C4	C5	1.422168
C5	C12	1.414067
C5	C10	1.414246
C6	H25	1.094933
C6	H26	1.103587
C6	C13	1.495673
C7	C11	1.409323
C7	H27	1.081819
C8	H29	1.089690
C8	H28	1.090749
C8	H30	1.100838
C9	C14	1.369210
C9	H31	1.081631
C10	H32	1.083388
C10	C11	1.364514
C11	H33	1.082547
C12	H34	1.083642
C12	C15	1.367405
C13	C16	1.333253
C13	H35	1.086173
C14	H36	1.082440
C14	C15	1.407482
C15	H37	1.082349
C16	H38	1.085799
C16	C17	1.465773
C17	C18	1.397309
C17	C19	1.398962
C18	H39	1.083917
C18	C20	1.387084
C19	C21	1.384686
C19	H40	1.082767
C20	H41	1.082655
C20	C22	1.387160
C21	H42	1.082775
C21	C22	1.390151
C22	H43	1.082383

Solvation input


CPCM Dielectric	-0.01823676Eh
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	-867.68292784	Eh
Nuclear Repulsion	1586.57334739	Eh
Electronic Energy	-2454.25627523	Eh
One Electron Energy	-4323.32591351	Eh
Two Electron Energy	1869.06963829	Eh
Potential Energy	-1731.29909467	Eh
Kinetic Energy	863.61616683	Eh
Virial Ratio	2.00470899
Dispersion correction	-0.017946534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39151	2.70497	-0.68654
y	-6.92172	6.70002	-0.22170
z	4.38109	-4.46261	-0.08152
μ [Debye]			1.84546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68292784	Eh
Final Single Point Energy	-867.70087437
CPCM Dielectric	-0.01823676	Eh
Nuclear Repulsion	1586.57334739	Eh
Dispersion correction	-0.017946534	Eh

Report data

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