naftifine_CONF73_octanol

Title:	naftifine_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436016
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_CONF73_octanol
N	-1.591397	-0.385267	0.929782
C	-1.099282	0.949209	1.238928
C	-0.896999	1.828148	0.033735
C	-1.986340	2.227571	-0.795954
C	-1.732203	3.065500	-1.917275
C	-0.810427	-1.111528	-0.064877
C	0.364209	2.279671	-0.262708
C	-1.780300	-1.145208	2.146072
C	-3.323842	1.838098	-0.541162
C	-0.411860	3.498633	-2.182633
C	0.614043	3.118229	-1.366638
C	-2.806697	3.462563	-2.746851
C	0.620905	-1.392939	0.294393
C	-4.344265	2.247129	-1.357346
C	-4.085555	3.061759	-2.476488
C	1.073834	-2.610449	0.600283
C	2.448908	-2.984434	0.946639
C	3.512668	-2.075971	0.950903
C	2.719246	-4.312743	1.284994
C	4.792402	-2.484033	1.286164
C	4.001008	-4.722714	1.621730
C	5.044517	-3.808890	1.624589
H	-0.154718	0.919879	1.803899
H	-1.829922	1.415449	1.908915
H	-0.838876	-0.545951	-1.000502
H	-1.328317	-2.054295	-0.259924
H	1.193877	1.986609	0.369939
H	-0.860384	-1.299315	2.728736
H	-2.194349	-2.127892	1.914327
H	-2.494855	-0.632923	2.793497
H	-3.540566	1.199010	0.303013
H	-0.230934	4.140506	-3.036607
H	1.624125	3.454908	-1.561674
H	-2.598585	4.094887	-3.601912
H	1.296448	-0.541754	0.293908
H	-5.360555	1.940750	-1.144693
H	-4.901345	3.371005	-3.117256
H	0.365269	-3.436273	0.594210
H	3.345782	-1.039400	0.685988
H	1.910704	-5.034793	1.285075
H	5.601386	-1.764410	1.280772
H	4.183762	-5.757995	1.880462
H	6.046715	-4.123834	1.885466

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	1.455532
N1	C6	1.458326
N1	C8	1.446567
C2	H24	1.095489
C2	C3	1.505305
C2	H23	1.101024
C3	C4	1.426389
C3	C7	1.372005
C4	C9	1.416164
C4	C5	1.422699
C5	C10	1.414682
C5	C12	1.414352
C6	H26	1.093189
C6	H25	1.093655
C6	C13	1.502324
C7	C11	1.408637
C7	H27	1.083733
C8	H28	1.099769
C8	H30	1.091872
C8	H29	1.091242
C9	C14	1.369206
C9	H31	1.080756
C10	C11	1.364929
C10	H32	1.083516
C11	H33	1.082431
C12	H34	1.083639
C12	C15	1.367193
C13	H35	1.086680
C13	C16	1.334558
C14	H36	1.082559
C14	C15	1.408202
C15	H37	1.082465
C16	H38	1.088157
C16	C17	1.466511
C17	C18	1.398895
C17	C19	1.397130
C18	H39	1.082825
C18	C20	1.384425
C19	H40	1.084019
C19	C21	1.387221
C20	C22	1.390446
C20	H41	1.082747
C21	C22	1.387081
C21	H42	1.082658
C22	H43	1.082427

Solvation input


CPCM Dielectric	-0.01865959Eh
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	-867.68294669	Eh
Nuclear Repulsion	1604.43197272	Eh
Electronic Energy	-2472.11491941	Eh
One Electron Energy	-4358.96146405	Eh
Two Electron Energy	1886.84654463	Eh
Potential Energy	-1731.29112947	Eh
Kinetic Energy	863.60818278	Eh
Virial Ratio	2.00471830
Dispersion correction	-0.018982883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72175	0.99943	0.27769
y	-5.46773	5.40430	-0.06343
z	5.71787	-5.50024	0.21764
μ [Debye]			0.91115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68294669	Eh
Final Single Point Energy	-867.70192957
CPCM Dielectric	-0.01865959	Eh
Nuclear Repulsion	1604.43197272	Eh
Dispersion correction	-0.018982883	Eh

Report data

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