naftifine_CONF129_water

Title:	naftifine_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435988
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_CONF129_water
N	-1.835858	-1.501346	-0.551956
C	-2.152052	-0.419509	0.373572
C	-2.295354	0.913710	-0.307186
C	-1.154606	1.620153	-0.792135
C	-1.336902	2.872972	-1.438126
C	-1.428602	-2.699459	0.178805
C	-3.538862	1.470406	-0.464443
C	-2.976913	-1.807888	-1.391253
C	0.166556	1.131684	-0.642136
C	-2.641653	3.400472	-1.583137
C	-3.719767	2.714134	-1.102032
C	-0.208082	3.579276	-1.917173
C	-0.187973	-2.489405	1.001670
C	1.240226	1.840800	-1.108520
C	1.053685	3.076230	-1.759747
C	1.016042	-2.293014	0.461248
C	2.266367	-2.016075	1.173852
C	3.411696	-1.728869	0.427101
C	2.370168	-2.009436	2.568993
C	4.619958	-1.442850	1.047022
C	3.575795	-1.726572	3.188120
C	4.707408	-1.440928	2.431378
H	-1.356064	-0.358207	1.119304
H	-3.076548	-0.633415	0.933322
H	-1.251775	-3.486761	-0.558315
H	-2.236292	-3.064762	0.831502
H	-4.406028	0.938004	-0.091588
H	-3.253880	-0.945974	-1.997909
H	-3.865964	-2.113408	-0.818977
H	-2.726347	-2.619178	-2.075761
H	0.336319	0.183857	-0.150515
H	-2.769438	4.356986	-2.075413
H	-4.717663	3.119057	-1.208043
H	-0.361170	4.531703	-2.410390
H	-0.310722	-2.475632	2.079582
H	2.240251	1.446931	-0.977722
H	1.909905	3.625632	-2.128561
H	1.106804	-2.311987	-0.621862
H	3.351423	-1.728876	-0.654940
H	1.504956	-2.228155	3.181876
H	5.492940	-1.222218	0.446572
H	3.634572	-1.728092	4.268879
H	5.647352	-1.219325	2.919655

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	1.458407
N1	C6	1.461282
N1	C8	1.449274
C2	H23	1.092461
C2	H24	1.101712
C2	C3	1.503808
C3	C4	1.426725
C3	C7	1.371478
C4	C5	1.421299
C4	C9	1.416535
C5	C10	1.414800
C5	C12	1.415128
C6	H26	1.100828
C6	H25	1.092913
C6	C13	1.503459
C7	C11	1.409293
C7	H27	1.083720
C8	H30	1.090654
C8	H28	1.089788
C8	H29	1.100570
C9	H31	1.081151
C9	C14	1.368622
C10	C11	1.365596
C10	H32	1.083321
C11	H33	1.082126
C12	C15	1.367441
C12	H34	1.083428
C13	H35	1.084966
C13	C16	1.334270
C14	H36	1.082724
C14	C15	1.408965
C15	H37	1.082118
C16	C17	1.465542
C16	H38	1.087072
C17	C19	1.399013
C17	C18	1.397105
C18	C20	1.387806
C18	H39	1.083718
C19	C21	1.384510
C19	H40	1.082615
C20	H41	1.082274
C20	C22	1.387117
C21	H42	1.082357
C21	C22	1.390970
C22	H43	1.082135

Solvation input


CPCM Dielectric	-0.02210517Eh
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	-867.66972336	Eh
Nuclear Repulsion	1647.29184575	Eh
Electronic Energy	-2514.96156911	Eh
One Electron Energy	-4445.13960912	Eh
Two Electron Energy	1930.17804001	Eh
Potential Energy	-1731.29481972	Eh
Kinetic Energy	863.62509636	Eh
Virial Ratio	2.00468331
Dispersion correction	-0.019925657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98090	4.57856	-0.40234
y	-7.55796	7.29544	-0.26252
z	0.25153	0.05138	0.30290
μ [Debye]			1.44357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66972336	Eh
Final Single Point Energy	-867.68964902
CPCM Dielectric	-0.02210517	Eh
Nuclear Repulsion	1647.29184575	Eh
Dispersion correction	-0.019925657	Eh

Report data

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