naftifine_CONF6_octanol

Title:	naftifine_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436025
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_CONF6_octanol
N	-3.096291	-0.821610	0.677143
C	-3.139256	-0.180436	-0.630696
C	-1.798478	0.228695	-1.176734
C	-0.995652	1.219948	-0.540211
C	0.290246	1.513660	-1.069884
C	-2.166094	-1.940759	0.755418
C	-1.329745	-0.379737	-2.312297
C	-4.436562	-1.200577	1.069918
C	-1.416882	1.918308	0.617295
C	0.737534	0.842620	-2.232130
C	-0.062659	-0.076035	-2.847699
C	1.110000	2.467055	-0.422068
C	-0.769816	-1.485248	1.038473
C	-0.605463	2.844087	1.217138
C	0.675521	3.117735	0.699116
C	0.322738	-1.911497	0.405965
C	1.686717	-1.419468	0.621720
C	2.678499	-1.757718	-0.302163
C	2.034427	-0.565885	1.674186
C	3.962680	-1.243813	-0.198643
C	3.316561	-0.053007	1.779237
C	4.287076	-0.383170	0.840346
H	-3.788024	0.697429	-0.543840
H	-3.616430	-0.838188	-1.375573
H	-2.194819	-2.587428	-0.135863
H	-2.489932	-2.568609	1.592152
H	-1.939027	-1.129983	-2.802275
H	-5.086993	-0.323814	1.068348
H	-4.434445	-1.604035	2.083269
H	-4.896268	-1.952147	0.409344
H	-2.387510	1.707997	1.043900
H	1.721669	1.070098	-2.624536
H	0.275380	-0.585239	-3.741204
H	2.092772	2.672834	-0.829959
H	-0.691565	-0.744033	1.828107
H	-0.947185	3.366418	2.101806
H	1.311226	3.843870	1.189364
H	0.209505	-2.628406	-0.403205
H	2.431463	-2.416624	-1.126584
H	1.298117	-0.288248	2.418036
H	4.709790	-1.513575	-0.934389
H	3.560058	0.611351	2.598862
H	5.286953	0.022942	0.922822

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	1.457356
N1	C8	1.447140
N1	C2	1.457187
C2	C3	1.504404
C2	H23	1.095030
C2	H24	1.102350
C3	C4	1.425578
C3	C7	1.370913
C4	C9	1.415967
C4	C5	1.421392
C5	C12	1.414434
C5	C10	1.414630
C6	H26	1.095076
C6	C13	1.495728
C6	H25	1.101539
C7	C11	1.408686
C7	H27	1.083592
C8	H29	1.090717
C8	H30	1.101156
C8	H28	1.091685
C9	H31	1.080898
C9	C14	1.369408
C10	C11	1.364977
C10	H32	1.083628
C11	H33	1.082548
C12	C15	1.367191
C12	H34	1.083772
C13	H35	1.085838
C13	C16	1.332452
C14	H36	1.082701
C14	C15	1.408599
C15	H37	1.082468
C16	C17	1.465975
C16	H38	1.086985
C17	C19	1.398996
C17	C18	1.396998
C18	C20	1.387060
C18	H39	1.083907
C19	H40	1.082842
C19	C21	1.384900
C20	C22	1.387601
C20	H41	1.082713
C21	H42	1.082796
C21	C22	1.390116
C22	H43	1.082351

Solvation input


CPCM Dielectric	-0.01909249Eh
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	-867.67977282	Eh
Nuclear Repulsion	1759.25286757	Eh
Electronic Energy	-2626.93264039	Eh
One Electron Energy	-4669.61490271	Eh
Two Electron Energy	2042.68226232	Eh
Potential Energy	-1731.30984458	Eh
Kinetic Energy	863.63007176	Eh
Virial Ratio	2.00468916
Dispersion correction	-0.024931975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97313	8.47598	-0.49715
y	-5.00403	4.71159	-0.29244
z	2.56823	-2.73326	-0.16502
μ [Debye]			1.52490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67977282	Eh
Final Single Point Energy	-867.70470479
CPCM Dielectric	-0.01909249	Eh
Nuclear Repulsion	1759.25286757	Eh
Dispersion correction	-0.024931975	Eh

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