naftifine_CONF6_gas

Title:	naftifine_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436094
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_CONF6_gas
N	-3.079617	-0.832937	0.655081
C	-3.131409	-0.205110	-0.654402
C	-1.797001	0.273702	-1.153624
C	-1.067642	1.283313	-0.463264
C	0.219964	1.647928	-0.934644
C	-2.123792	-1.926055	0.746115
C	-1.256354	-0.292833	-2.276074
C	-4.404252	-1.218362	1.081097
C	-1.566684	1.930492	0.691834
C	0.751005	1.006775	-2.075415
C	0.022373	0.065396	-2.740752
C	0.956474	2.638430	-0.246732
C	-0.721665	-1.452741	0.969916
C	-0.833316	2.891409	1.332539
C	0.443094	3.251729	0.860456
C	0.339681	-1.886924	0.294374
C	1.724101	-1.446137	0.470083
C	2.750668	-2.153205	-0.156263
C	2.066597	-0.315535	1.215531
C	4.074169	-1.761323	-0.032319
C	3.386732	0.078335	1.339200
C	4.399155	-0.642911	0.719481
H	-3.828492	0.637700	-0.589383
H	-3.555115	-0.890725	-1.409148
H	-2.167486	-2.600725	-0.125578
H	-2.414517	-2.532912	1.609921
H	-1.813094	-1.058340	-2.803567
H	-5.062523	-0.347789	1.079486
H	-4.374567	-1.602577	2.101032
H	-4.871979	-1.986294	0.444451
H	-2.529207	1.641529	1.088690
H	1.745706	1.272110	-2.411142
H	0.428048	-0.419890	-3.618576
H	1.942956	2.898614	-0.610298
H	-0.612915	-0.718979	1.761960
H	-1.234360	3.375751	2.213370
H	1.015302	4.009786	1.378982
H	0.182586	-2.621718	-0.491027
H	2.505105	-3.025450	-0.750469
H	1.293497	0.280279	1.682989
H	4.851913	-2.329253	-0.526052
H	3.626784	0.961931	1.916295
H	5.430709	-0.331204	0.817693

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	1.454921
N1	C8	1.443849
N1	C2	1.453133
C2	C3	1.503040
C2	H23	1.095665
C2	H24	1.104190
C3	C4	1.424035
C3	C7	1.368633
C4	C9	1.414968
C4	C5	1.418828
C5	C12	1.413069
C5	C10	1.412247
C6	H26	1.094969
C6	C13	1.496687
C6	H25	1.103149
C7	C11	1.406910
C7	H27	1.083609
C8	H29	1.090307
C8	H30	1.101729
C8	H28	1.091431
C9	H31	1.080484
C9	C14	1.368098
C10	C11	1.363735
C10	H32	1.082841
C11	H33	1.081966
C12	C15	1.365855
C12	H34	1.083062
C13	H35	1.085158
C13	C16	1.330912
C14	H36	1.082260
C14	C15	1.407805
C15	H37	1.082101
C16	C17	1.463484
C16	H38	1.086948
C17	C19	1.396874
C17	C18	1.395025
C18	C20	1.385853
C18	H39	1.083602
C19	C21	1.383179
C19	H40	1.082218
C20	C22	1.386241
C20	H41	1.082221
C21	H42	1.082315
C21	C22	1.388974
C22	H43	1.082086

Total SCF energy

	Value	Units
Total Energy	-867.65905350	Eh
Nuclear Repulsion	1758.41525335	Eh
Electronic Energy	-2626.07430686	Eh
One Electron Energy	-4666.65436394	Eh
Two Electron Energy	2040.58005708	Eh
Potential Energy	-1731.33843203	Eh
Kinetic Energy	863.67937853	Eh
Virial Ratio	2.00460782
Dispersion correction	-0.025016265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74982	8.43080	-0.31901
y	-5.34197	5.18289	-0.15909
z	2.60689	-2.69135	-0.08445
μ [Debye]			0.93118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6590535	Eh
Final Single Point Energy	-867.68406977
Nuclear Repulsion	1758.41525335	Eh
Dispersion correction	-0.025016265	Eh

Report data

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