naftifine_CONF64_water

Title:	naftifine_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435941
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_CONF64_water
N	-1.433301	-0.576016	0.504272
C	-2.604497	-0.267470	-0.310515
C	-2.339490	0.772937	-1.364133
C	-2.139576	2.142851	-1.020403
C	-1.841253	3.078621	-2.048220
C	-0.406660	-1.240814	-0.287067
C	-2.275416	0.402272	-2.683393
C	-1.829337	-1.402692	1.628446
C	-2.239119	2.621079	0.309172
C	-1.771248	2.642633	-3.391971
C	-1.994985	1.332236	-3.703780
C	-1.622979	4.435915	-1.713148
C	0.875723	-1.387238	0.463163
C	-2.038919	3.943369	0.601113
C	-1.715801	4.861635	-0.417381
C	1.507741	-2.548713	0.636827
C	2.776942	-2.762861	1.339188
C	3.544662	-1.721703	1.872618
C	3.243788	-4.070131	1.496088
C	4.727430	-1.984194	2.543065
C	4.429063	-4.334194	2.167899
C	5.176489	-3.291625	2.695784
H	-3.394872	0.078538	0.360178
H	-2.998755	-1.171587	-0.800862
H	-0.210587	-0.629751	-1.172922
H	-0.745298	-2.223833	-0.655009
H	-2.434058	-0.636420	-2.948127
H	-0.979112	-1.592723	2.283014
H	-2.242637	-2.377103	1.327278
H	-2.586955	-0.888233	2.220583
H	-2.486449	1.937342	1.109230
H	-1.543788	3.364905	-4.166550
H	-1.949682	0.998134	-4.731939
H	-1.384077	5.134943	-2.505609
H	1.294888	-0.467001	0.859663
H	-2.125650	4.287474	1.623481
H	-1.545157	5.901305	-0.170360
H	1.048223	-3.448857	0.236360
H	3.221429	-0.694031	1.765343
H	2.666146	-4.891329	1.088215
H	5.304910	-1.163200	2.948074
H	4.767788	-5.356203	2.278286
H	6.101506	-3.492400	3.220203

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	1.456765
N1	C2	1.459719
N1	C8	1.450519
C2	H23	1.092814
C2	C3	1.504256
C2	H24	1.101502
C3	C7	1.371840
C3	C4	1.426457
C4	C5	1.421643
C4	C9	1.416468
C5	C10	1.414444
C5	C12	1.414978
C6	H25	1.093884
C6	C13	1.492914
C6	H26	1.102898
C7	C11	1.408781
C7	H27	1.083574
C8	H29	1.100453
C8	H30	1.090541
C8	H28	1.089703
C9	H31	1.081093
C9	C14	1.368854
C10	H32	1.083230
C10	C11	1.365439
C11	H33	1.082029
C12	C15	1.367065
C12	H34	1.083378
C13	H35	1.086162
C13	C16	1.333653
C14	H36	1.082205
C14	C15	1.408882
C15	H37	1.082152
C16	C17	1.466302
C16	H38	1.087102
C17	C19	1.396967
C17	C18	1.399268
C18	C20	1.384681
C18	H39	1.082634
C19	C21	1.387781
C19	H40	1.083696
C20	H41	1.082380
C20	C22	1.390810
C21	C22	1.387176
C21	H42	1.082323
C22	H43	1.082119

Solvation input


CPCM Dielectric	-0.02207067Eh
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	-867.67323605	Eh
Nuclear Repulsion	1580.99363497	Eh
Electronic Energy	-2448.66687103	Eh
One Electron Energy	-4312.36878901	Eh
Two Electron Energy	1863.70191798	Eh
Potential Energy	-1731.29602795	Eh
Kinetic Energy	863.62279189	Eh
Virial Ratio	2.00469006
Dispersion correction	-0.017790065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76703	1.46614	-0.30089
y	-6.82651	6.47436	-0.35215
z	4.11845	-4.25028	-0.13183
μ [Debye]			1.22409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67323605	Eh
Final Single Point Energy	-867.69102612
CPCM Dielectric	-0.02207067	Eh
Nuclear Repulsion	1580.99363497	Eh
Dispersion correction	-0.017790065	Eh

Report data

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