naftifine_CONF184_water

Title:	naftifine_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435970
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_CONF184_water
N	-1.559380	-1.027826	0.349877
C	-2.602022	-0.198504	-0.246299
C	-2.396269	1.275703	-0.003822
C	-2.089737	2.197405	-1.048415
C	-1.914887	3.574447	-0.724873
C	-0.251506	-0.744973	-0.226460
C	-2.510415	1.743545	1.283133
C	-1.899976	-2.425277	0.165776
C	-1.946883	1.817303	-2.407601
C	-2.035273	4.000892	0.616024
C	-2.328858	3.100823	1.601075
C	-1.620859	4.503404	-1.751174
C	0.848926	-1.371374	0.564544
C	-1.663355	2.739463	-3.377819
C	-1.500535	4.100223	-3.051038
C	1.788545	-2.161324	0.043447
C	2.915474	-2.772232	0.755935
C	3.134274	-2.607670	2.128133
C	3.817617	-3.560454	0.037099
C	4.214738	-3.208826	2.751571
C	4.901345	-4.162436	0.660795
C	5.105280	-3.989021	2.021943
H	-3.548887	-0.488337	0.215716
H	-2.719824	-0.415682	-1.315738
H	-0.098178	0.338070	-0.210664
H	-0.186876	-1.056504	-1.281860
H	-2.755635	1.050646	2.078445
H	-1.161950	-3.067573	0.645793
H	-1.957668	-2.718367	-0.893297
H	-2.866901	-2.638477	0.622655
H	-2.064815	0.782459	-2.696609
H	-1.896519	5.050012	0.847610
H	-2.427525	3.426368	2.628331
H	-1.493484	5.545849	-1.484795
H	0.862557	-1.119539	1.621008
H	-1.564597	2.420902	-4.407369
H	-1.279649	4.819024	-3.829073
H	1.735802	-2.391589	-1.017755
H	2.456886	-2.005406	2.720376
H	3.666211	-3.701979	-1.026638
H	4.364629	-3.067409	3.814245
H	5.587154	-4.766918	0.081367
H	5.949996	-4.454966	2.512195

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	1.450092
N1	C2	1.459556
N1	C6	1.456950
C2	C3	1.508117
C2	H24	1.097608
C2	H23	1.092710
C3	C7	1.374103
C3	C4	1.426419
C4	C5	1.425306
C4	C9	1.418546
C5	C10	1.412216
C5	C12	1.415170
C6	H25	1.093957
C6	H26	1.102315
C6	C13	1.492989
C7	C11	1.405793
C7	H27	1.082942
C8	H30	1.090475
C8	H29	1.100393
C8	H28	1.089790
C9	C14	1.368243
C9	H31	1.080896
C10	H32	1.083299
C10	C11	1.366251
C11	H33	1.082113
C12	C15	1.366265
C12	H34	1.083455
C13	C16	1.333584
C13	H35	1.086150
C14	C15	1.408887
C14	H36	1.082223
C15	H37	1.082037
C16	H38	1.087177
C16	C17	1.466566
C17	C18	1.399243
C17	C19	1.397097
C18	H39	1.082741
C18	C20	1.384726
C19	C21	1.387748
C19	H40	1.083739
C20	C22	1.390729
C20	H41	1.082470
C21	H42	1.082344
C21	C22	1.387222
C22	H43	1.082126

Solvation input


CPCM Dielectric	-0.02183870Eh
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	-867.67173911	Eh
Nuclear Repulsion	1578.75851426	Eh
Electronic Energy	-2446.43025338	Eh
One Electron Energy	-4307.74861012	Eh
Two Electron Energy	1861.31835674	Eh
Potential Energy	-1731.29452929	Eh
Kinetic Energy	863.62279017	Eh
Virial Ratio	2.00468833
Dispersion correction	-0.017845807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34579	1.16314	-0.18265
y	-7.89477	7.80791	-0.08686
z	-0.48960	0.06265	-0.42695
μ [Debye]			1.20083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67173911	Eh
Final Single Point Energy	-867.68958492
CPCM Dielectric	-0.0218387	Eh
Nuclear Repulsion	1578.75851426	Eh
Dispersion correction	-0.017845807	Eh

Report data

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