naftifine_CONF16_gas

Title:	naftifine_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436116
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_CONF16_gas
N	-3.142816	-1.517713	0.001875
C	-2.921147	-0.111842	-0.290940
C	-1.794507	0.488662	0.520525
C	-0.786567	1.316827	-0.049735
C	0.258230	1.801558	0.784323
C	-2.161610	-2.378262	-0.642547
C	-1.755107	0.216504	1.863956
C	-4.487230	-1.928258	-0.330954
C	-0.745624	1.664620	-1.421595
C	0.262906	1.481270	2.158947
C	-0.730576	0.711246	2.689200
C	1.286550	2.592196	0.225349
C	-0.769884	-2.104867	-0.177112
C	0.258362	2.440234	-1.932669
C	1.290292	2.910787	-1.101919
C	0.208425	-1.673960	-0.970642
C	1.553602	-1.282598	-0.547596
C	2.342617	-0.527627	-1.413894
C	2.073586	-1.593780	0.710666
C	3.600201	-0.084153	-1.036989
C	3.327660	-1.152425	1.089403
C	4.098610	-0.392690	0.218115
H	-3.840247	0.428217	-0.044170
H	-2.770404	0.042412	-1.369154
H	-2.206339	-2.292373	-1.743406
H	-2.427250	-3.412825	-0.400580
H	-2.515161	-0.427899	2.286994
H	-4.730402	-1.835165	-1.401620
H	-5.210622	-1.332469	0.226891
H	-4.636112	-2.971498	-0.049554
H	-1.524344	1.324036	-2.089162
H	1.068118	1.851923	2.781250
H	-0.730055	0.466638	3.743476
H	2.081850	2.940995	0.872482
H	-0.600951	-2.228317	0.886952
H	0.258142	2.694209	-2.984876
H	2.084044	3.517976	-1.516440
H	-0.014705	-1.512393	-2.022162
H	1.954166	-0.266783	-2.390674
H	1.492994	-2.188280	1.403840
H	4.188476	0.508839	-1.725054
H	3.710466	-1.405458	2.069705
H	5.080720	-0.049678	0.516234

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	1.444566
N1	C6	1.455538
N1	C2	1.453049
C2	H23	1.094214
C2	H24	1.099574
C2	C3	1.512745
C3	C7	1.371287
C3	C4	1.423726
C4	C9	1.415852
C4	C5	1.422047
C5	C12	1.412446
C5	C10	1.411452
C6	C13	1.492741
C6	H26	1.095186
C6	H25	1.105110
C7	H27	1.082543
C7	C11	1.405511
C8	H28	1.101873
C8	H29	1.090620
C8	H30	1.090734
C9	H31	1.080763
C9	C14	1.367758
C10	H32	1.083056
C10	C11	1.364226
C11	H33	1.082281
C12	H34	1.083025
C12	C15	1.364974
C13	H35	1.084440
C13	C16	1.331337
C14	C15	1.405861
C14	H36	1.082425
C15	H37	1.081919
C16	H38	1.087007
C16	C17	1.463432
C17	C18	1.393915
C17	C19	1.396582
C18	H39	1.083066
C18	C20	1.385729
C19	C21	1.382367
C19	H40	1.082131
C20	C22	1.385241
C20	H41	1.082192
C21	C22	1.389498
C21	H42	1.082385
C22	H43	1.082161

Total SCF energy

	Value	Units
Total Energy	-867.65604788	Eh
Nuclear Repulsion	1771.99151063	Eh
Electronic Energy	-2639.64755851	Eh
One Electron Energy	-4693.89256149	Eh
Two Electron Energy	2054.24500298	Eh
Potential Energy	-1731.33644138	Eh
Kinetic Energy	863.68039349	Eh
Virial Ratio	2.00460315
Dispersion correction	-0.025709753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.70129	8.48096	-0.22033
y	-5.86475	5.84407	-0.02068
z	-2.84789	2.69083	-0.15707
μ [Debye]			0.68978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65604788	Eh
Final Single Point Energy	-867.68175764
Nuclear Repulsion	1771.99151063	Eh
Dispersion correction	-0.025709753	Eh

Report data

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