naftifine_CONF80_octanol

Title:	naftifine_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436010
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_CONF80_octanol
N	-2.092048	-1.006920	0.369811
C	-1.505631	-0.853412	-0.952939
C	-1.805974	0.479213	-1.584530
C	-1.230418	1.682597	-1.078858
C	-1.533340	2.917140	-1.715241
C	-1.512089	-2.142709	1.074543
C	-2.628996	0.544701	-2.679410
C	-3.533426	-1.106895	0.300151
C	-0.344537	1.700510	0.025944
C	-2.391892	2.931332	-2.839701
C	-2.924639	1.767617	-3.314256
C	-0.960464	4.112945	-1.221899
C	-0.107439	-1.857422	1.497466
C	0.203408	2.871892	0.473757
C	-0.111095	4.094541	-0.151019
C	0.950563	-2.569974	1.108828
C	2.351704	-2.314221	1.457537
C	2.789062	-1.102241	2.001662
C	3.302502	-3.307234	1.211806
C	4.126855	-0.900060	2.297295
C	4.642426	-3.106443	1.509932
C	5.060944	-1.900579	2.053470
H	-1.844346	-1.651457	-1.633978
H	-0.422649	-0.972826	-0.866657
H	-1.553438	-3.071744	0.482466
H	-2.118088	-2.318169	1.968773
H	-3.064303	-0.368346	-3.068816
H	-3.959752	-0.210787	-0.151633
H	-3.950040	-1.191672	1.304753
H	-3.885281	-1.971853	-0.283731
H	-0.092564	0.775906	0.525688
H	-2.612871	3.876905	-3.320547
H	-3.576641	1.776048	-4.178302
H	-1.202421	5.048206	-1.712941
H	0.014724	-1.003840	2.158610
H	0.882878	2.860292	1.316639
H	0.323880	5.015134	0.216365
H	0.782954	-3.430165	0.465080
H	2.083933	-0.300082	2.182407
H	2.985623	-4.250288	0.781552
H	4.445163	0.048026	2.712187
H	5.360377	-3.892205	1.312209
H	6.106679	-1.736819	2.279978

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	1.457057
N1	C2	1.455032
N1	C8	1.446519
C2	H24	1.092957
C2	H23	1.102460
C2	C3	1.504993
C3	C4	1.426570
C3	C7	1.371283
C4	C5	1.421563
C4	C9	1.416225
C5	C12	1.414752
C5	C10	1.414823
C6	H25	1.102439
C6	H26	1.094380
C6	C13	1.494421
C7	C11	1.409240
C7	H27	1.083875
C8	H28	1.090354
C8	H30	1.101305
C8	H29	1.090862
C9	H31	1.080799
C9	C14	1.368545
C10	H32	1.083583
C10	C11	1.365011
C11	H33	1.082475
C12	H34	1.083687
C12	C15	1.366949
C13	C16	1.333468
C13	H35	1.086571
C14	H36	1.082711
C14	C15	1.408591
C15	H37	1.082435
C16	C17	1.466357
C16	H38	1.087397
C17	C18	1.398660
C17	C19	1.396594
C18	C20	1.384907
C18	H39	1.083206
C19	H40	1.083920
C19	C21	1.387297
C20	H41	1.082738
C20	C22	1.390328
C21	C22	1.387335
C21	H42	1.082576
C22	H43	1.082444

Solvation input


CPCM Dielectric	-0.01902128Eh
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	-867.68517772	Eh
Nuclear Repulsion	1623.54005817	Eh
Electronic Energy	-2491.22523589	Eh
One Electron Energy	-4397.30835399	Eh
Two Electron Energy	1906.08311810	Eh
Potential Energy	-1731.30645097	Eh
Kinetic Energy	863.62127326	Eh
Virial Ratio	2.00470566
Dispersion correction	-0.019140051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94185	4.77259	-0.16926
y	-6.69438	6.27372	-0.42066
z	2.24366	-2.36773	-0.12407
μ [Debye]			1.19491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68517772	Eh
Final Single Point Energy	-867.70431777
CPCM Dielectric	-0.01902128	Eh
Nuclear Repulsion	1623.54005817	Eh
Dispersion correction	-0.019140051	Eh

Report data

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