naftifine_CONF169_octanol

Title:	naftifine_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436052
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_CONF169_octanol
N	-2.131942	-1.514369	0.232224
C	-1.812702	-0.418341	-0.662772
C	-1.570567	0.898106	0.034361
C	-1.315803	2.066789	-0.743876
C	-1.043114	3.297127	-0.086089
C	-1.652033	-2.784728	-0.268757
C	-1.544789	0.992896	1.401671
C	-3.547939	-1.554670	0.533068
C	-1.305190	2.050286	-2.160479
C	-1.036300	3.345894	1.327617
C	-1.283410	2.216142	2.052083
C	-0.773104	4.451775	-0.856441
C	-0.170845	-2.972319	-0.168635
C	-1.039038	3.184601	-2.879847
C	-0.769283	4.400209	-2.223041
C	0.669113	-2.171275	0.488256
C	2.123386	-2.327023	0.586146
C	2.882603	-1.245513	1.041381
C	2.796362	-3.503111	0.240251
C	4.265077	-1.323923	1.127959
C	4.176565	-3.583165	0.327734
C	4.919651	-2.493416	0.767667
H	-2.601574	-0.295426	-1.421784
H	-0.908882	-0.669338	-1.224786
H	-1.957862	-2.964545	-1.313665
H	-2.132218	-3.585732	0.303970
H	-1.719819	0.106170	1.996169
H	-3.880860	-0.592498	0.924600
H	-3.752733	-2.305995	1.297126
H	-4.170279	-1.785608	-0.344737
H	-1.506546	1.130032	-2.692742
H	-0.828874	4.287688	1.821695
H	-1.275394	2.249034	3.134271
H	-0.564442	5.382964	-0.342700
H	0.201692	-3.848803	-0.691303
H	-1.034942	3.147580	-3.961766
H	-0.558640	5.289806	-2.802638
H	0.269335	-1.290910	0.982003
H	2.378739	-0.327579	1.323005
H	2.239589	-4.370103	-0.093913
H	4.831157	-0.469787	1.478197
H	4.677071	-4.503489	0.053506
H	5.998194	-2.559518	0.833660

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	1.448164
N1	C2	1.450589
N1	C6	1.447448
C2	H23	1.101602
C2	C3	1.509191
C2	H24	1.093503
C3	C7	1.370834
C3	C4	1.427017
C4	C9	1.416739
C4	C5	1.421540
C5	C10	1.414563
C5	C12	1.414058
C6	H25	1.103494
C6	H26	1.095537
C6	C13	1.496373
C7	H27	1.081825
C7	C11	1.409853
C8	H28	1.090829
C8	H29	1.090970
C8	H30	1.100537
C9	C14	1.369306
C9	H31	1.081996
C10	C11	1.364644
C10	H32	1.083566
C11	H33	1.082717
C12	C15	1.367578
C12	H34	1.083782
C13	H35	1.086365
C13	C16	1.333682
C14	H36	1.082560
C14	C15	1.407787
C15	H37	1.082444
C16	C17	1.465861
C16	H38	1.085657
C17	C19	1.398472
C17	C18	1.397610
C18	C20	1.387400
C18	H39	1.084340
C19	C21	1.385288
C19	H40	1.083207
C20	H41	1.082895
C20	C22	1.387801
C21	C22	1.390421
C21	H42	1.082914
C22	H43	1.082580

Solvation input


CPCM Dielectric	-0.01832473Eh
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	-867.68266315	Eh
Nuclear Repulsion	1627.48771323	Eh
Electronic Energy	-2495.17037638	Eh
One Electron Energy	-4405.31877109	Eh
Two Electron Energy	1910.14839472	Eh
Potential Energy	-1731.29138529	Eh
Kinetic Energy	863.60872215	Eh
Virial Ratio	2.00471735
Dispersion correction	-0.018566460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.88176	5.40314	-0.47862
y	-7.56618	7.19235	-0.37383
z	-0.76619	0.27423	-0.49195
μ [Debye]			1.98658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68266315	Eh
Final Single Point Energy	-867.70122961
CPCM Dielectric	-0.01832473	Eh
Nuclear Repulsion	1627.48771323	Eh
Dispersion correction	-0.018566460	Eh

Report data

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