naftifine_CONF104_water

Title:	naftifine_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435997
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_CONF104_water
N	-0.707211	0.109079	0.650346
C	-0.066026	1.032995	-0.277602
C	-0.994839	1.492817	-1.369271
C	-2.076478	2.382220	-1.100116
C	-2.950201	2.752176	-2.159417
C	0.095676	-0.103704	1.852724
C	-0.809292	1.039997	-2.650936
C	-1.052456	-1.142982	0.006229
C	-2.311829	2.932273	0.183583
C	-2.723076	2.247750	-3.461604
C	-1.667793	1.415699	-3.703288
C	-4.030504	3.626921	-1.897116
C	1.393930	-0.825134	1.638158
C	-3.357343	3.787844	0.404028
C	-4.233384	4.133761	-0.643354
C	1.617890	-2.060596	2.089676
C	2.820838	-2.874278	1.890983
C	2.809203	-4.201961	2.325857
C	3.978905	-2.394428	1.270335
C	3.907407	-5.028666	2.137847
C	5.076263	-3.218517	1.083594
C	5.046244	-4.540705	1.513453
H	0.821099	0.590333	-0.754251
H	0.292678	1.893173	0.294486
H	-0.511704	-0.662830	2.569354
H	0.287343	0.876574	2.299590
H	0.015380	0.368809	-2.859667
H	-0.202732	-1.649088	-0.471628
H	-1.810672	-0.980441	-0.759745
H	-1.476915	-1.829163	0.740174
H	-1.654334	2.678712	1.003417
H	-3.393966	2.538271	-4.261030
H	-1.487499	1.035365	-4.700305
H	-4.694166	3.892862	-2.711101
H	2.151813	-0.305451	1.058784
H	-3.515353	4.202336	1.391075
H	-5.061443	4.803765	-0.452637
H	0.825276	-2.548001	2.653049
H	1.922890	-4.591301	2.813103
H	4.029580	-1.367953	0.929587
H	3.871555	-6.055200	2.479036
H	5.962351	-2.827602	0.600268
H	5.904677	-5.182321	1.364081

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	1.449737
N1	C2	1.458021
N1	C6	1.461375
C2	H24	1.093554
C2	H23	1.100061
C2	C3	1.505281
C3	C4	1.425982
C3	C7	1.371911
C4	C5	1.422103
C4	C9	1.416274
C5	C12	1.414580
C5	C10	1.414822
C6	C13	1.500654
C6	H26	1.094244
C6	H25	1.093202
C7	C11	1.409121
C7	H27	1.083580
C8	H28	1.098418
C8	H29	1.089967
C8	H30	1.090727
C9	H31	1.081074
C9	C14	1.368831
C10	C11	1.365409
C10	H32	1.083318
C11	H33	1.082221
C12	C15	1.367467
C12	H34	1.083394
C13	H35	1.086338
C13	C16	1.334314
C14	H36	1.082143
C14	C15	1.408586
C15	H37	1.082109
C16	C17	1.465824
C16	H38	1.087745
C17	C19	1.398778
C17	C18	1.397137
C18	C20	1.387386
C18	H39	1.083764
C19	H40	1.082741
C19	C21	1.384987
C20	H41	1.082343
C20	C22	1.387416
C21	H42	1.082391
C21	C22	1.390633
C22	H43	1.082077

Solvation input


CPCM Dielectric	-0.02282746Eh
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	-867.67154403	Eh
Nuclear Repulsion	1574.78617063	Eh
Electronic Energy	-2442.45771466	Eh
One Electron Energy	-4299.80987577	Eh
Two Electron Energy	1857.35216110	Eh
Potential Energy	-1731.29408241	Eh
Kinetic Energy	863.62253838	Eh
Virial Ratio	2.00468840
Dispersion correction	-0.018240774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26353	-1.85762	0.40592
y	-4.92649	4.75107	-0.17542
z	2.89565	-2.97792	-0.08227
μ [Debye]			1.14327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67154403	Eh
Final Single Point Energy	-867.6897848
CPCM Dielectric	-0.02282746	Eh
Nuclear Repulsion	1574.78617063	Eh
Dispersion correction	-0.018240774	Eh

Report data

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