naftifine_CONF39_water

Title:	naftifine_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435952
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_CONF39_water
N	-2.954271	-1.607978	-0.023903
C	-2.728889	-0.200027	0.291735
C	-2.061541	0.572149	-0.819482
C	-0.894197	1.365438	-0.602864
C	-0.294881	2.030131	-1.711051
C	-1.736454	-2.309456	-0.425187
C	-2.596600	0.511747	-2.083482
C	-3.600201	-2.250029	1.105015
C	-0.281173	1.526579	0.666831
C	-0.876988	1.921928	-2.993233
C	-2.012552	1.183710	-3.172103
C	0.884173	2.791036	-1.519635
C	-0.561109	-2.147919	0.492559
C	0.852967	2.274630	0.822603
C	1.451564	2.910511	-0.282817
C	0.595781	-1.629202	0.077823
C	1.792501	-1.356866	0.876249
C	2.849756	-0.669977	0.274348
C	1.916374	-1.709287	2.223700
C	3.987837	-0.332821	0.991982
C	3.052922	-1.373986	2.941164
C	4.093317	-0.681264	2.331083
H	-2.169544	-0.095080	1.227659
H	-3.707113	0.248495	0.488897
H	-1.449798	-1.981752	-1.427221
H	-1.996209	-3.368238	-0.515796
H	-3.489356	-0.075580	-2.255091
H	-3.015326	-2.222019	2.034915
H	-3.808116	-3.294957	0.872570
H	-4.554914	-1.763357	1.311116
H	-0.704272	1.049817	1.539025
H	-0.411954	2.434966	-3.826424
H	-2.466729	1.106507	-4.151324
H	1.330222	3.278765	-2.378121
H	-0.693339	-2.445581	1.529188
H	1.299541	2.371883	1.803673
H	2.355046	3.490538	-0.148004
H	0.671082	-1.330154	-0.965024
H	2.769109	-0.385271	-0.768345
H	1.119608	-2.247695	2.721416
H	4.790418	0.205817	0.504987
H	3.128418	-1.653019	3.984263
H	4.977115	-0.416514	2.896617

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	1.460394
N1	C6	1.461567
N1	C8	1.450486
C2	C3	1.508778
C2	H24	1.094060
C2	H23	1.095370
C3	C4	1.427909
C3	C7	1.373911
C4	C5	1.424456
C4	C9	1.419116
C5	C12	1.416257
C5	C10	1.412284
C6	H25	1.092535
C6	C13	1.499929
C6	H26	1.093939
C7	H27	1.082320
C7	C11	1.406322
C8	H29	1.090474
C8	H28	1.098898
C8	H30	1.091240
C9	C14	1.367523
C9	H31	1.080295
C10	H32	1.083361
C10	C11	1.366187
C11	H33	1.082179
C12	H34	1.083438
C12	C15	1.365989
C13	H35	1.086594
C13	C16	1.333967
C14	H36	1.082305
C14	C15	1.408764
C15	H37	1.082075
C16	C17	1.464169
C16	H38	1.087488
C17	C18	1.397100
C17	C19	1.398274
C18	H39	1.083868
C18	C20	1.387048
C19	C21	1.385252
C19	H40	1.082793
C20	H41	1.082327
C20	C22	1.387707
C21	C22	1.390857
C21	H42	1.082411
C22	H43	1.082137

Solvation input


CPCM Dielectric	-0.02127259Eh
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	-867.66803447	Eh
Nuclear Repulsion	1720.53231715	Eh
Electronic Energy	-2588.20035162	Eh
One Electron Energy	-4591.65016070	Eh
Two Electron Energy	2003.44980908	Eh
Potential Energy	-1731.29917172	Eh
Kinetic Energy	863.63113725	Eh
Virial Ratio	2.00467433
Dispersion correction	-0.023364195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57236	5.65040	0.07804
y	-6.62707	6.52044	-0.10663
z	4.33927	-3.85361	0.48566
μ [Debye]			1.27931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66803447	Eh
Final Single Point Energy	-867.69139867
CPCM Dielectric	-0.02127259	Eh
Nuclear Repulsion	1720.53231715	Eh
Dispersion correction	-0.023364195	Eh

Report data

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