naftifine_CONF127_gas

Title:	naftifine_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436126
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_CONF127_gas
N	-1.893764	-1.432853	-0.152057
C	-2.252209	-0.171845	0.479908
C	-2.288036	0.985723	-0.481611
C	-1.091393	1.542051	-1.017843
C	-1.179497	2.603186	-1.957229
C	-1.678571	-2.463372	0.846309
C	-3.494998	1.511387	-0.863218
C	-2.858263	-1.840249	-1.148252
C	0.193504	1.095202	-0.632876
C	-2.449677	3.097873	-2.330670
C	-3.583748	2.569808	-1.787020
C	0.006739	3.155016	-2.492292
C	-0.363990	-2.316220	1.564933
C	1.324158	1.658079	-1.156142
C	1.232708	2.694057	-2.104391
C	0.769916	-2.025266	0.927816
C	2.098251	-1.833045	1.510515
C	2.344261	-1.845272	2.885773
C	3.176758	-1.603413	0.654963
C	3.619802	-1.643744	3.380592
C	4.456201	-1.400390	1.148524
C	4.683554	-1.419920	2.515262
H	-1.528229	0.024386	1.275700
H	-3.236385	-0.245483	0.975854
H	-1.695905	-3.434217	0.340955
H	-2.500281	-2.501461	1.581604
H	-4.406661	1.096123	-0.449836
H	-2.942632	-1.082701	-1.925802
H	-3.867304	-2.015400	-0.740116
H	-2.525852	-2.762813	-1.624798
H	0.286167	0.301422	0.092644
H	-2.508220	3.908307	-3.047123
H	-4.555446	2.956239	-2.064616
H	-0.071732	3.959200	-3.213962
H	-0.371049	-2.483305	2.636992
H	2.295579	1.305283	-0.834282
H	2.133896	3.127677	-2.517441
H	0.712147	-1.891314	-0.149015
H	1.530255	-2.005947	3.580919
H	3.005904	-1.586439	-0.415236
H	3.786856	-1.655102	4.449768
H	5.275402	-1.225780	0.463365
H	5.679358	-1.258450	2.906069

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	1.455336
N1	C8	1.445211
N1	C6	1.450866
C2	C3	1.505246
C2	H23	1.093590
C2	H24	1.104530
C3	C4	1.424430
C3	C7	1.370658
C4	C5	1.419935
C4	C9	1.413801
C5	C10	1.413340
C5	C12	1.413494
C6	C13	1.505389
C6	H25	1.094634
C6	H26	1.103321
C7	H27	1.083724
C7	C11	1.407672
C8	H30	1.090283
C8	H28	1.088844
C8	H29	1.102459
C9	H31	1.079376
C9	C14	1.367120
C10	H32	1.083298
C10	C11	1.364011
C11	H33	1.081936
C12	C15	1.365998
C12	H34	1.083364
C13	C16	1.332785
C13	H35	1.085024
C14	H36	1.082459
C14	C15	1.407405
C15	H37	1.082024
C16	C17	1.463202
C16	H38	1.086667
C17	C19	1.395664
C17	C18	1.397142
C18	C20	1.382919
C18	H39	1.082428
C19	C21	1.386288
C19	H40	1.083884
C20	C22	1.389410
C20	H41	1.082208
C21	H42	1.082138
C21	C22	1.385656
C22	H43	1.081863

Total SCF energy

	Value	Units
Total Energy	-867.66004138	Eh
Nuclear Repulsion	1654.64724623	Eh
Electronic Energy	-2522.30728760	Eh
One Electron Energy	-4458.76124616	Eh
Two Electron Energy	1936.45395856	Eh
Potential Energy	-1731.31051616	Eh
Kinetic Energy	863.65047478	Eh
Virial Ratio	2.00464258
Dispersion correction	-0.020433880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17022	4.96556	-0.20466
y	-7.05851	6.87910	-0.17941
z	1.34069	-1.22497	0.11572
μ [Debye]			0.75173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66004138	Eh
Final Single Point Energy	-867.68047526
Nuclear Repulsion	1654.64724623	Eh
Dispersion correction	-0.020433880	Eh

Report data

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