naftifine_CONF19_octanol

Title:	naftifine_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436042
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_CONF19_octanol
N	-3.117138	-1.542822	-0.027961
C	-3.011499	-0.118439	-0.316006
C	-1.708363	0.274320	-0.974841
C	-0.853632	1.295025	-0.464530
C	0.362135	1.584443	-1.148754
C	-2.264186	-1.952948	1.079757
C	-1.345402	-0.381263	-2.125581
C	-4.496830	-1.892877	0.241524
C	-1.130102	2.025917	0.718259
C	0.695115	0.871076	-2.321471
C	-0.147429	-0.090803	-2.801849
C	1.236674	2.572185	-0.636860
C	-0.812603	-1.908548	0.733562
C	-0.264926	2.976416	1.189147
C	0.933709	3.257382	0.505858
C	0.099864	-1.241095	1.439014
C	1.514360	-1.083160	1.094028
C	2.261720	-0.108259	1.758896
C	2.143425	-1.819101	0.084088
C	3.582891	0.141540	1.416185
C	3.461622	-1.571023	-0.258134
C	4.188056	-0.585323	0.401733
H	-3.204993	0.476035	0.586678
H	-3.819912	0.133727	-1.008036
H	-2.532013	-2.985687	1.327073
H	-2.452484	-1.355938	1.988115
H	-1.990146	-1.158795	-2.516237
H	-4.583411	-2.965889	0.418151
H	-5.121067	-1.650074	-0.619752
H	-4.922021	-1.376618	1.116117
H	-2.038815	1.838971	1.272902
H	1.624978	1.097742	-2.829310
H	0.102763	-0.637606	-3.702068
H	2.160696	2.772129	-1.166613
H	-0.530600	-2.452373	-0.162647
H	-0.504687	3.517184	2.095954
H	1.611036	4.009535	0.889586
H	-0.229368	-0.682916	2.311932
H	1.794508	0.471910	2.546183
H	1.601510	-2.593064	-0.444914
H	4.138007	0.908903	1.940787
H	3.926993	-2.150121	-1.045901
H	5.217418	-0.391563	0.128363

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	C8	1.448693
N1	C6	1.456973
N1	C2	1.457051
C2	H23	1.098034
C2	C3	1.512113
C2	H24	1.093629
C3	C4	1.425770
C3	C7	1.373220
C4	C9	1.417614
C4	C5	1.424786
C5	C12	1.415093
C5	C10	1.412456
C6	C13	1.492955
C6	H26	1.103173
C6	H25	1.095192
C7	H27	1.082988
C7	C11	1.406003
C8	H29	1.091064
C8	H28	1.090893
C8	H30	1.101010
C9	H31	1.080896
C9	C14	1.368837
C10	C11	1.365963
C10	H32	1.083477
C11	H33	1.082582
C12	C15	1.366414
C12	H34	1.083712
C13	H35	1.085570
C13	C16	1.332573
C14	H36	1.082688
C14	C15	1.408031
C15	H37	1.082475
C16	H38	1.087172
C16	C17	1.464499
C17	C18	1.396792
C17	C19	1.399039
C18	C20	1.387567
C18	H39	1.083838
C19	C21	1.384306
C19	H40	1.082836
C20	H41	1.082685
C20	C22	1.386963
C21	H42	1.082821
C21	C22	1.390948
C22	H43	1.082525

Solvation input


CPCM Dielectric	-0.01994111Eh
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	-867.67917366	Eh
Nuclear Repulsion	1758.41365244	Eh
Electronic Energy	-2626.09282610	Eh
One Electron Energy	-4667.87747960	Eh
Two Electron Energy	2041.78465350	Eh
Potential Energy	-1731.30987937	Eh
Kinetic Energy	863.63070571	Eh
Virial Ratio	2.00468773
Dispersion correction	-0.024911718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.15853	8.67310	-0.48543
y	-4.87298	4.95332	0.08034
z	3.06158	-2.78742	0.27416
μ [Debye]			1.43169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67917366	Eh
Final Single Point Energy	-867.70408538
CPCM Dielectric	-0.01994111	Eh
Nuclear Repulsion	1758.41365244	Eh
Dispersion correction	-0.024911718	Eh

Report data

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