naftifine_CONF67_gas

Title:	naftifine_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436090
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_CONF67_gas
N	-1.892337	-0.897473	0.395033
C	-1.283982	-0.711727	-0.909086
C	-1.706711	0.557999	-1.598569
C	-1.410722	1.839077	-1.047759
C	-1.793102	3.004392	-1.764088
C	-1.329253	-2.038404	1.091710
C	-2.359820	0.485268	-2.800926
C	-3.333008	-0.967850	0.323558
C	-0.733190	2.003714	0.183612
C	-2.467251	2.874483	-2.999540
C	-2.744565	1.640218	-3.508212
C	-1.486577	4.277535	-1.232798
C	0.106108	-1.823493	1.449559
C	-0.444488	3.249414	0.668423
C	-0.824059	4.401505	-0.045023
C	1.092166	-2.653721	1.114338
C	2.512795	-2.506520	1.440639
C	3.074905	-1.290524	1.835038
C	3.351159	-3.616782	1.340097
C	4.422894	-1.196368	2.132294
C	4.700972	-3.525496	1.639998
C	5.242495	-2.313611	2.038763
H	-1.505353	-1.562018	-1.578510
H	-0.197441	-0.706816	-0.780668
H	-1.436599	-2.977579	0.520003
H	-1.903185	-2.173951	2.014437
H	-2.584422	-0.487748	-3.221369
H	-3.747754	-1.060947	1.327937
H	-3.700224	-1.818415	-0.273586
H	-3.736063	-0.055831	-0.114772
H	-0.467384	1.129405	0.758661
H	-2.755795	3.769584	-3.537060
H	-3.259374	1.540666	-4.454603
H	-1.784665	5.159011	-1.787639
H	0.310176	-0.932444	2.036750
H	0.074107	3.352263	1.612741
H	-0.593411	5.381687	0.351112
H	0.835973	-3.546956	0.549635
H	2.458713	-0.401953	1.888249
H	2.935872	-4.567559	1.027519
H	4.840518	-0.243035	2.428664
H	5.330367	-4.401962	1.558940
H	6.297283	-2.236001	2.266480

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	1.450567
N1	C2	1.450973
N1	C8	1.444159
C2	H23	1.104594
C2	C3	1.505420
C2	H24	1.094115
C3	C4	1.425539
C3	C7	1.370220
C4	C5	1.420317
C4	C9	1.415072
C5	C12	1.413195
C5	C10	1.413398
C6	H25	1.104727
C6	H26	1.095078
C6	C13	1.494826
C7	C11	1.407903
C7	H27	1.083503
C8	H30	1.089204
C8	H29	1.102220
C8	H28	1.090623
C9	H31	1.079699
C9	C14	1.367538
C10	C11	1.363474
C10	H32	1.083232
C11	H33	1.081940
C12	C15	1.365690
C12	H34	1.083377
C13	C16	1.331902
C13	H35	1.086465
C14	C15	1.407264
C14	H36	1.082245
C15	H37	1.082071
C16	C17	1.465035
C16	H38	1.087379
C17	C18	1.396483
C17	C19	1.394864
C18	C20	1.383583
C18	H39	1.082628
C19	H40	1.083580
C19	C21	1.385738
C20	H41	1.082169
C20	C22	1.388786
C21	H42	1.082082
C21	C22	1.385975
C22	H43	1.081876

Total SCF energy

	Value	Units
Total Energy	-867.66374674	Eh
Nuclear Repulsion	1608.96565470	Eh
Electronic Energy	-2476.62940144	Eh
One Electron Energy	-4367.27234729	Eh
Two Electron Energy	1890.64294585	Eh
Potential Energy	-1731.31686661	Eh
Kinetic Energy	863.65311987	Eh
Virial Ratio	2.00464379
Dispersion correction	-0.018682412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31116	4.24414	-0.06702
y	-6.47897	6.21376	-0.26521
z	2.40982	-2.41266	-0.00284
μ [Debye]			0.69533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66374674	Eh
Final Single Point Energy	-867.68242916
Nuclear Repulsion	1608.9656547	Eh
Dispersion correction	-0.018682412	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License