naftifine_CONF16_water

Title:	naftifine_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466686
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF16_water
N	1.458793	-0.770374	0.242615
C	2.670736	0.107611	0.387846
C	2.333581	1.566672	0.389248
C	1.687680	2.174393	1.506004
C	1.337501	3.549148	1.424796
C	0.771513	-0.587547	-1.078138
C	2.644358	2.323902	-0.711133
C	1.820386	-2.189140	0.481115
C	1.373763	1.474050	2.696639
C	1.673350	4.289448	0.267275
C	2.325510	3.693757	-0.773609
C	0.661133	4.160689	2.505531
C	-0.591978	-1.182940	-1.059735
C	0.721392	2.094330	3.727784
C	0.350829	3.448973	3.630762
C	-0.940436	-2.217517	-1.825037
C	-2.262721	-2.843396	-1.893999
C	-3.384196	-2.330408	-1.234669
C	-2.410225	-4.010326	-2.646130
C	-4.607222	-2.972828	-1.320626
C	-3.635620	-4.655253	-2.731038
C	-4.738825	-4.138698	-2.067445
H	3.329689	-0.140816	-0.442835
H	3.166610	-0.201574	1.307743
H	1.414548	-1.032563	-1.837043
H	0.711579	0.485442	-1.257742
H	3.138422	1.858010	-1.554894
H	2.219847	-2.282846	1.486717
H	2.569302	-2.486031	-0.248216
H	0.935973	-2.810196	0.380269
H	1.661931	0.437690	2.820667
H	1.407164	5.338377	0.223102
H	2.589511	4.262211	-1.654960
H	0.392523	5.206891	2.424806
H	-1.304340	-0.706105	-0.393478
H	0.492075	1.539550	4.627821
H	-0.170619	3.923070	4.451534
H	-0.183245	-2.661795	-2.465136
H	-3.309366	-1.420027	-0.653746
H	-1.551683	-4.417624	-3.166572
H	-5.465094	-2.561190	-0.805097
H	-3.727027	-5.560955	-3.316023
H	-5.696899	-4.637278	-2.131998
H	0.786935	-0.508894	0.970429

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.500056
N1	C2	1.503581
N1	H44	1.024440
N1	C8	1.483418
C2	H24	1.089815
C2	H23	1.089021
C2	C3	1.497509
C3	C4	1.426063
C3	C7	1.371429
C4	C5	1.420976
C4	C9	1.416558
C5	C10	1.414459
C5	C12	1.414017
C6	H25	1.089711
C6	C13	1.487931
C6	H26	1.089566
C7	H27	1.083092
C7	C11	1.407860
C8	H28	1.086087
C8	H29	1.086712
C8	H30	1.085388
C9	H31	1.082805
C9	C14	1.368793
C10	H32	1.083078
C10	C11	1.365137
C11	H33	1.081488
C12	C15	1.367104
C12	H34	1.083147
C13	C16	1.333214
C13	H35	1.085693
C14	H36	1.081866
C14	C15	1.407760
C15	H37	1.081824
C16	C17	1.464554
C16	H38	1.086484
C17	C18	1.398420
C17	C19	1.396132
C18	C20	1.384155
C18	H39	1.082527
C19	H40	1.083442
C19	C21	1.387348
C20	H41	1.082202
C20	C22	1.390795
C21	H42	1.082062
C21	C22	1.387172
C22	H43	1.081968

Solvation input


CPCM Dielectric	-0.11026607Eh
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	-868.14160523	Eh
Nuclear Repulsion	1607.34084170	Eh
Electronic Energy	-2475.48244692	Eh
One Electron Energy	-4343.54564133	Eh
Two Electron Energy	1868.06319441	Eh
Potential Energy	-1732.12719798	Eh
Kinetic Energy	863.98559276	Eh
Virial Ratio	2.00481028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.38770	-0.79175	2.59595
y	-7.99502	6.67417	-1.32085
z	-1.03211	1.38234	0.35023
μ [Debye]			7.45672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14160523	Eh
Dispersion correction	-0.01898168	Eh
Final Single Point Energy	-868.16058691	Eh
CPCM Dielectric	-0.11026607	Eh
Nuclear Repulsion	1607.3408417	Eh

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