naftifine_CONF77_water

Title:	naftifine_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435935
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_CONF77_water
N	-2.067548	-0.976364	0.391133
C	-1.424337	-0.789117	-0.903608
C	-1.766577	0.519666	-1.560237
C	-1.256651	1.755080	-1.060605
C	-1.604135	2.965836	-1.718824
C	-1.473011	-2.108189	1.093983
C	-2.566025	0.532849	-2.674293
C	-3.494035	-1.175640	0.231935
C	-0.396911	1.829662	0.062964
C	-2.436782	2.925850	-2.861743
C	-2.903252	1.732402	-3.332412
C	-1.103759	4.194636	-1.227504
C	-0.058831	-1.834039	1.489918
C	0.077036	3.032588	0.512101
C	-0.284395	4.231403	-0.133958
C	0.972555	-2.598742	1.130005
C	2.383210	-2.373473	1.460374
C	2.864003	-1.149380	1.936390
C	3.296646	-3.412670	1.270020
C	4.208645	-0.980155	2.222471
C	4.643095	-3.244691	1.559388
C	5.105108	-2.026864	2.037247
H	-1.683960	-1.607842	-1.593595
H	-0.342915	-0.847001	-0.763746
H	-1.526593	-3.038193	0.504711
H	-2.066139	-2.278661	1.997805
H	-2.948500	-0.404729	-3.059947
H	-3.963025	-1.301386	1.208083
H	-3.744491	-2.056751	-0.377733
H	-3.953002	-0.306644	-0.238715
H	-0.104583	0.925261	0.577756
H	-2.691535	3.854273	-3.358254
H	-3.535943	1.699655	-4.209386
H	-1.379948	5.109964	-1.737121
H	0.098082	-0.953712	2.106606
H	0.733593	3.064249	1.372188
H	0.092226	5.176419	0.234170
H	0.773222	-3.483836	0.531216
H	2.187859	-0.313962	2.069701
H	2.944576	-4.365082	0.891892
H	4.561932	-0.023136	2.583995
H	5.331859	-4.065343	1.406587
H	6.155656	-1.889498	2.257263

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	1.458938
N1	C2	1.457785
N1	C8	1.449110
C2	H23	1.101724
C2	C3	1.503730
C2	H24	1.091964
C3	C4	1.426851
C3	C7	1.371281
C4	C9	1.416730
C4	C5	1.421242
C5	C12	1.414822
C5	C10	1.414625
C6	H25	1.102279
C6	H26	1.094420
C6	C13	1.493930
C7	C11	1.409174
C7	H27	1.083544
C8	H30	1.089640
C8	H29	1.100354
C8	H28	1.090242
C9	H31	1.080929
C9	C14	1.368715
C10	H32	1.083232
C10	C11	1.365079
C11	H33	1.081875
C12	H34	1.083428
C12	C15	1.366950
C13	C16	1.333441
C13	H35	1.086233
C14	H36	1.082506
C14	C15	1.408965
C15	H37	1.081858
C16	C17	1.466232
C16	H38	1.087048
C17	C18	1.398627
C17	C19	1.396614
C18	C20	1.385114
C18	H39	1.082989
C19	H40	1.083523
C19	C21	1.387399
C20	H41	1.082311
C20	C22	1.390523
C21	C22	1.387410
C21	H42	1.082226
C22	H43	1.082094

Solvation input


CPCM Dielectric	-0.02211926Eh
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	-867.67346093	Eh
Nuclear Repulsion	1617.96614186	Eh
Electronic Energy	-2485.63960278	Eh
One Electron Energy	-4386.22788263	Eh
Two Electron Energy	1900.58827984	Eh
Potential Energy	-1731.30907393	Eh
Kinetic Energy	863.63561300	Eh
Virial Ratio	2.00467541
Dispersion correction	-0.018907682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71535	4.56369	-0.15166
y	-6.91254	6.45659	-0.45595
z	2.09936	-2.27227	-0.17291
μ [Debye]			1.29803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67346093	Eh
Final Single Point Energy	-867.69236861
CPCM Dielectric	-0.02211926	Eh
Nuclear Repulsion	1617.96614186	Eh
Dispersion correction	-0.018907682	Eh

Report data

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