naftifine_CONF42_water

Title:	naftifine_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435948
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_CONF42_water
N	-2.902962	-1.626996	-0.044409
C	-2.713443	-0.220389	0.297044
C	-2.096947	0.593370	-0.814257
C	-0.934042	1.398217	-0.619481
C	-0.389011	2.105153	-1.729814
C	-1.669641	-2.286912	-0.466297
C	-2.679771	0.560943	-2.058192
C	-3.529421	-2.309534	1.071508
C	-0.275431	1.533199	0.630294
C	-1.018865	2.024899	-2.991143
C	-2.149360	1.273843	-3.148021
C	0.783258	2.881694	-1.560689
C	-0.501557	-2.154917	0.466214
C	0.851228	2.296354	0.764752
C	1.395862	2.974906	-0.343498
C	0.656022	-1.611803	0.085379
C	1.850514	-1.387301	0.902917
C	2.887294	-0.618935	0.366906
C	1.994935	-1.872335	2.206545
C	4.023367	-0.328865	1.108060
C	3.129867	-1.584521	2.947116
C	4.148558	-0.808922	2.404061
H	-2.137928	-0.115905	1.223343
H	-3.700558	0.193498	0.523142
H	-1.382368	-1.907562	-1.449762
H	-1.909823	-3.344841	-0.607789
H	-3.570226	-0.034678	-2.212575
H	-4.498907	-1.856343	1.284791
H	-2.946949	-2.281635	2.002605
H	-3.704653	-3.355601	0.818464
H	-0.657635	1.024516	1.503302
H	-0.595996	2.571350	-3.825457
H	-2.640626	1.218310	-4.110672
H	1.186369	3.403902	-2.420139
H	-0.636149	-2.506874	1.485230
H	1.333160	2.374115	1.730519
H	2.292550	3.568986	-0.225449
H	0.735260	-1.253826	-0.938406
H	2.792499	-0.233642	-0.641676
H	1.217177	-2.480487	2.651269
H	4.809456	0.274701	0.673092
H	3.221729	-1.968468	3.954963
H	5.031906	-0.584148	2.987327

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	C2	1.459812
N1	C6	1.461013
N1	C8	1.450372
C2	H23	1.095520
C2	C3	1.509060
C2	H24	1.093992
C3	C7	1.374085
C3	C4	1.427608
C4	C5	1.424660
C4	C9	1.419129
C5	C12	1.416275
C5	C10	1.412129
C6	C13	1.500473
C6	H26	1.094039
C6	H25	1.092536
C7	C11	1.406161
C7	H27	1.082363
C8	H30	1.090410
C8	H29	1.098633
C8	H28	1.091226
C9	C14	1.367423
C9	H31	1.080269
C10	C11	1.366278
C10	H32	1.083285
C11	H33	1.082184
C12	H34	1.083445
C12	C15	1.365843
C13	C16	1.334165
C13	H35	1.086454
C14	H36	1.082133
C14	C15	1.408999
C15	H37	1.082089
C16	C17	1.464780
C16	H38	1.087457
C17	C18	1.397357
C17	C19	1.398414
C18	C20	1.387124
C18	H39	1.083824
C19	C21	1.385407
C19	H40	1.082837
C20	H41	1.082324
C20	C22	1.387713
C21	C22	1.390753
C21	H42	1.082409
C22	H43	1.082140

Solvation input


CPCM Dielectric	-0.02101897Eh
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	-867.66840809	Eh
Nuclear Repulsion	1711.63396757	Eh
Electronic Energy	-2579.30237566	Eh
One Electron Energy	-4573.80745156	Eh
Two Electron Energy	1994.50507591	Eh
Potential Energy	-1731.29493517	Eh
Kinetic Energy	863.62652709	Eh
Virial Ratio	2.00468013
Dispersion correction	-0.022972562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33460	5.41653	0.08193
y	-6.81026	6.69318	-0.11708
z	4.26740	-3.79137	0.47603
μ [Debye]			1.26331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66840809	Eh
Final Single Point Energy	-867.69138065
CPCM Dielectric	-0.02101897	Eh
Nuclear Repulsion	1711.63396757	Eh
Dispersion correction	-0.022972562	Eh

Report data

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