naftifine_CONF200_water

Title:	naftifine_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435964
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_CONF200_water
N	-1.575546	-1.375750	-0.618403
C	-1.393854	-0.215345	0.247034
C	-2.180923	0.985891	-0.215471
C	-1.577325	2.104026	-0.864366
C	-2.397346	3.200420	-1.258854
C	-1.007804	-2.574526	-0.006759
C	-3.537308	0.999070	0.003316
C	-1.056127	-1.151596	-1.954255
C	-0.188431	2.186387	-1.141338
C	-3.787938	3.160089	-1.013973
C	-4.346757	2.078153	-0.394301
C	-1.810068	4.321149	-1.893572
C	0.482710	-2.577986	0.171110
C	0.349690	3.282472	-1.758557
C	-0.466611	4.366563	-2.137749
C	1.080348	-2.559785	1.363998
C	2.522779	-2.568800	1.629686
C	2.959434	-2.596688	2.956036
C	3.490077	-2.549286	0.618902
C	4.311522	-2.607909	3.267926
C	4.839528	-2.560668	0.929201
C	5.258818	-2.590429	2.254753
H	-0.335832	0.040743	0.381241
H	-1.756293	-0.491281	1.240278
H	-1.291768	-3.426758	-0.631492
H	-1.489610	-2.722353	0.963142
H	-3.999479	0.158734	0.507101
H	-1.181251	-2.056674	-2.550137
H	0.005142	-0.873440	-1.988308
H	-1.617218	-0.360344	-2.451909
H	0.467263	1.372847	-0.864773
H	-4.399473	4.000134	-1.320568
H	-5.411014	2.047158	-0.200617
H	-2.449105	5.146893	-2.182657
H	1.078661	-2.599533	-0.736474
H	1.413077	3.318686	-1.955772
H	-0.027349	5.229520	-2.620732
H	0.452062	-2.542160	2.251562
H	2.226156	-2.610502	3.753864
H	3.192901	-2.523840	-0.421882
H	4.623859	-2.630122	4.303898
H	5.570854	-2.545355	0.131283
H	6.314421	-2.598926	2.492419

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	1.460652
N1	C8	1.450704
N1	C2	1.458949
C2	H23	1.096815
C2	C3	1.508760
C2	H24	1.092720
C3	C7	1.373980
C3	C4	1.426752
C4	C5	1.424828
C4	C9	1.418634
C5	C10	1.412565
C5	C12	1.415555
C6	H26	1.093022
C6	H25	1.094178
C6	C13	1.501093
C7	C11	1.406317
C7	H27	1.083312
C8	H28	1.090824
C8	H30	1.090212
C8	H29	1.097644
C9	H31	1.080865
C9	C14	1.368187
C10	C11	1.366330
C10	H32	1.083352
C11	H33	1.082182
C12	C15	1.366222
C12	H34	1.083417
C13	C16	1.334348
C13	H35	1.085970
C14	H36	1.082126
C14	C15	1.409038
C15	H37	1.082090
C16	H38	1.087577
C16	C17	1.466724
C17	C18	1.396657
C17	C19	1.399189
C18	C20	1.387639
C18	H39	1.083705
C19	H40	1.082678
C19	C21	1.384714
C20	H41	1.082260
C20	C22	1.387153
C21	C22	1.390603
C21	H42	1.082472
C22	H43	1.082061

Solvation input


CPCM Dielectric	-0.02286605Eh
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	-867.67097261	Eh
Nuclear Repulsion	1595.06773567	Eh
Electronic Energy	-2462.73870828	Eh
One Electron Energy	-4340.28313948	Eh
Two Electron Energy	1877.54443120	Eh
Potential Energy	-1731.29086564	Eh
Kinetic Energy	863.61989303	Eh
Virial Ratio	2.00469081
Dispersion correction	-0.018507446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43712	-1.00563	0.43149
y	-6.23511	6.17393	-0.06118
z	-1.72228	1.72037	-0.00192
μ [Debye]			1.10774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67097261	Eh
Final Single Point Energy	-867.68948006
CPCM Dielectric	-0.02286605	Eh
Nuclear Repulsion	1595.06773567	Eh
Dispersion correction	-0.018507446	Eh

Report data

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