naftifine_CONF122_water

Title:	naftifine_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435990
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_CONF122_water
N	-2.237873	-1.736710	-0.062332
C	-2.410081	-0.417814	0.543748
C	-2.450172	0.771107	-0.398023
C	-1.312233	1.585400	-0.682729
C	-1.425568	2.632599	-1.641993
C	-0.921190	-1.978507	-0.628659
C	-3.640307	1.071573	-1.018124
C	-3.278363	-2.069811	-1.012311
C	-0.065244	1.424398	-0.030682
C	-2.665356	2.871707	-2.275400
C	-3.755752	2.113409	-1.956773
C	-0.297313	3.433678	-1.939914
C	0.152320	-2.103251	0.405400
C	1.007034	2.219181	-0.332545
C	0.896228	3.231625	-1.305464
C	1.375876	-1.595118	0.250766
C	2.506593	-1.698024	1.176013
C	3.733362	-1.149550	0.793130
C	2.419710	-2.305543	2.433168
C	4.838789	-1.208143	1.629370
C	3.521889	-2.361515	3.269631
C	4.737847	-1.815182	2.872722
H	-1.637715	-0.294498	1.304125
H	-3.357061	-0.440121	1.087923
H	-0.630135	-1.238109	-1.389459
H	-0.982287	-2.935831	-1.157654
H	-4.523115	0.491276	-0.778051
H	-3.238787	-1.504221	-1.952389
H	-4.259494	-1.901647	-0.567012
H	-3.213354	-3.128399	-1.267860
H	0.051388	0.661844	0.724338
H	-2.739115	3.672745	-3.000992
H	-4.713548	2.307819	-2.421373
H	-0.400092	4.218690	-2.679543
H	-0.100095	-2.685140	1.287028
H	1.947159	2.069327	0.182679
H	1.751949	3.850992	-1.539906
H	1.579631	-1.025646	-0.652436
H	3.818823	-0.671562	-0.175716
H	1.483927	-2.736009	2.766788
H	5.778692	-0.778105	1.308423
H	3.433111	-2.833401	4.239604
H	5.596344	-1.861171	3.529747

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	1.453563
N1	C2	1.461669
N1	C8	1.447769
C2	H23	1.090839
C2	H24	1.092426
C2	C3	1.517258
C3	C4	1.427948
C3	C7	1.375219
C4	C5	1.424661
C4	C9	1.416357
C5	C12	1.415431
C5	C10	1.412604
C6	H25	1.100781
C6	H26	1.095462
C6	C13	1.495748
C7	H27	1.083388
C7	C11	1.407058
C8	H30	1.090935
C8	H28	1.097818
C8	H29	1.090499
C9	H31	1.079420
C9	C14	1.368423
C10	H32	1.083322
C10	C11	1.365834
C11	H33	1.082138
C12	C15	1.366709
C12	H34	1.083447
C13	C16	1.333867
C13	H35	1.086083
C14	C15	1.408507
C14	H36	1.082473
C15	H37	1.082052
C16	C17	1.464648
C16	H38	1.087009
C17	C19	1.398952
C17	C18	1.397278
C18	C20	1.387335
C18	H39	1.083715
C19	H40	1.082725
C19	C21	1.384775
C20	H41	1.082293
C20	C22	1.387303
C21	C22	1.390888
C21	H42	1.082315
C22	H43	1.082042

Solvation input


CPCM Dielectric	-0.02029238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66951489	Eh
Nuclear Repulsion	1649.58017173	Eh
Electronic Energy	-2517.24968662	Eh
One Electron Energy	-4449.29719746	Eh
Two Electron Energy	1932.04751084	Eh
Potential Energy	-1731.29758188	Eh
Kinetic Energy	863.62806699	Eh
Virial Ratio	2.00467962
Dispersion correction	-0.020619847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09110	3.92721	-0.16389
y	-6.40172	6.48024	0.07852
z	-1.06604	0.75821	-0.30782
μ [Debye]			0.90860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66951489	Eh
Final Single Point Energy	-867.69013474
CPCM Dielectric	-0.02029238	Eh
Nuclear Repulsion	1649.58017173	Eh
Dispersion correction	-0.020619847	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License