naftifine_CONF177_gas

Title:	naftifine_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436110
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_CONF177_gas
N	-1.356919	-0.969235	0.508357
C	-2.203593	0.125897	0.090939
C	-1.461988	1.234255	-0.619220
C	-2.077285	2.508422	-0.794712
C	-1.369921	3.532306	-1.480253
C	-0.536540	-0.621915	1.649287
C	-0.210496	1.020905	-1.135173
C	-2.117939	-2.176575	0.742794
C	-3.379117	2.805188	-0.323625
C	-0.076253	3.268045	-1.982373
C	0.486872	2.037549	-1.815083
C	-1.973485	4.798097	-1.653578
C	0.723309	-1.420688	1.769884
C	-3.938859	4.039315	-0.508804
C	-3.229091	5.051668	-1.179410
C	1.234772	-2.202345	0.820506
C	2.481626	-2.967694	0.893548
C	2.954613	-3.592235	-0.261065
C	3.231049	-3.106679	2.064496
C	4.135979	-4.317104	-0.255911
C	4.409873	-3.830099	2.072982
C	4.870932	-4.438482	0.912395
H	-2.764643	0.537732	0.946421
H	-2.960971	-0.272249	-0.592516
H	-1.104106	-0.700541	2.594096
H	-0.253151	0.433398	1.573901
H	0.252674	0.051170	-1.012702
H	-2.878882	-2.063519	1.531208
H	-1.453257	-2.986545	1.040436
H	-2.625186	-2.484970	-0.172008
H	-3.953726	2.047149	0.190503
H	0.457021	4.054108	-2.502981
H	1.476182	1.832187	-2.202341
H	-1.420175	5.570220	-2.174443
H	1.244304	-1.293845	2.713854
H	-4.935399	4.239108	-0.137452
H	-3.679712	6.025235	-1.319098
H	0.688719	-2.284408	-0.114642
H	2.386911	-3.502813	-1.179673
H	2.887998	-2.653304	2.985544
H	4.481084	-4.788826	-1.166657
H	4.972257	-3.924811	2.992778
H	5.792800	-5.004622	0.922506

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	1.445825
N1	C8	1.446299
N1	C6	1.447541
C2	C3	1.510881
C2	H23	1.102830
C2	H24	1.095104
C3	C4	1.425794
C3	C7	1.370386
C4	C9	1.415895
C4	C5	1.420799
C5	C12	1.412996
C5	C10	1.412634
C6	H26	1.095298
C6	H25	1.104978
C6	C13	1.496597
C7	H27	1.081625
C7	C11	1.407894
C8	H30	1.090536
C8	H28	1.101550
C8	H29	1.089240
C9	C14	1.367725
C9	H31	1.081261
C10	H32	1.083194
C10	C11	1.363531
C11	H33	1.082071
C12	H34	1.083340
C12	C15	1.365899
C13	C16	1.331879
C13	H35	1.085635
C14	H36	1.082087
C14	C15	1.406535
C15	H37	1.081852
C16	H38	1.086006
C16	C17	1.464834
C17	C18	1.395313
C17	C19	1.397165
C18	C20	1.386033
C18	H39	1.083569
C19	H40	1.082387
C19	C21	1.383125
C20	C22	1.385578
C20	H41	1.082163
C21	C22	1.389125
C21	H42	1.082253
C22	H43	1.081877

Total SCF energy

	Value	Units
Total Energy	-867.66195606	Eh
Nuclear Repulsion	1589.63250437	Eh
Electronic Energy	-2457.29446043	Eh
One Electron Energy	-4328.61996314	Eh
Two Electron Energy	1871.32550271	Eh
Potential Energy	-1731.30520299	Eh
Kinetic Energy	863.64324693	Eh
Virial Ratio	2.00465321
Dispersion correction	-0.018033837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25935	2.97745	-0.28190
y	-6.74520	6.75394	0.00874
z	4.60478	-4.36848	0.23631
μ [Debye]			0.93524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66195606	Eh
Final Single Point Energy	-867.6799899
Nuclear Repulsion	1589.63250437	Eh
Dispersion correction	-0.018033837	Eh

Report data

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