naftifine_CONF170_gas

Title:	naftifine_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436112
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_CONF170_gas
N	-2.025840	-1.450316	0.294607
C	-1.697470	-0.391050	-0.636679
C	-1.490743	0.953628	0.017510
C	-1.380007	2.124151	-0.788191
C	-1.153240	3.378953	-0.163422
C	-1.607700	-2.750293	-0.178552
C	-1.362040	1.065812	1.376717
C	-3.426338	-1.426084	0.654683
C	-1.473023	2.091789	-2.200233
C	-1.037374	3.445109	1.243399
C	-1.138018	2.311633	1.994209
C	-1.039973	4.539756	-0.960400
C	-0.128211	-2.979903	-0.124612
C	-1.355889	3.232247	-2.946225
C	-1.138954	4.473141	-2.321282
C	0.742260	-2.226788	0.545517
C	2.190902	-2.430234	0.622197
C	2.989624	-1.396282	1.111875
C	2.819544	-3.613873	0.229114
C	4.367075	-1.528363	1.190342
C	4.194219	-3.747887	0.305185
C	4.976579	-2.705027	0.784118
H	-2.471795	-0.311074	-1.417940
H	-0.773497	-0.657366	-1.158200
H	-1.964196	-2.954211	-1.204260
H	-2.092174	-3.510554	0.444038
H	-1.434092	0.173309	1.984316
H	-3.699093	-0.442976	1.037137
H	-3.625788	-2.152660	1.442465
H	-4.094369	-1.648989	-0.191795
H	-1.634106	1.151100	-2.708702
H	-0.864219	4.405770	1.712792
H	-1.045536	2.360464	3.071370
H	-0.868885	5.491227	-0.471508
H	0.214212	-3.844969	-0.684570
H	-1.429941	3.180353	-4.024526
H	-1.048851	5.369761	-2.919970
H	0.365123	-1.357264	1.074351
H	2.520444	-0.471792	1.427550
H	2.229176	-4.447011	-0.130702
H	4.964446	-0.709700	1.569938
H	4.659656	-4.674379	-0.005465
H	6.051415	-2.813155	0.844024

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	C8	1.446249
N1	C2	1.448159
N1	C6	1.445220
C2	H23	1.102880
C2	C3	1.509589
C2	H24	1.093908
C3	C4	1.425321
C3	C7	1.369888
C4	C5	1.419960
C4	C9	1.415472
C5	C10	1.413134
C5	C12	1.412610
C6	H25	1.104875
C6	H26	1.095596
C6	C13	1.498172
C7	H27	1.082095
C7	C11	1.408386
C8	H28	1.089572
C8	H29	1.090089
C8	H30	1.101125
C9	H31	1.081381
C9	C14	1.367797
C10	H32	1.083135
C10	C11	1.363309
C11	H33	1.082226
C12	H34	1.083321
C12	C15	1.366102
C13	H35	1.085885
C13	C16	1.331906
C14	H36	1.082086
C14	C15	1.406212
C15	H37	1.081884
C16	C17	1.464866
C16	H38	1.085343
C17	C19	1.396677
C17	C18	1.395277
C18	C20	1.385992
C18	H39	1.083726
C19	C21	1.383285
C19	H40	1.082645
C20	H41	1.082199
C20	C22	1.386020
C21	C22	1.388892
C21	H42	1.082369
C22	H43	1.081921

Total SCF energy

	Value	Units
Total Energy	-867.66186936	Eh
Nuclear Repulsion	1621.35686207	Eh
Electronic Energy	-2489.01873143	Eh
One Electron Energy	-4392.14610412	Eh
Two Electron Energy	1903.12737269	Eh
Potential Energy	-1731.31020162	Eh
Kinetic Energy	863.64833226	Eh
Virial Ratio	2.00464719
Dispersion correction	-0.018465617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66458	5.37532	-0.28926
y	-7.44284	7.24938	-0.19346
z	-0.34889	0.12721	-0.22168
μ [Debye]			1.04874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66186936	Eh
Final Single Point Energy	-867.68033498
Nuclear Repulsion	1621.35686207	Eh
Dispersion correction	-0.018465617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License