naftifine_CONF31_gas

Title:	naftifine_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465650
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF31_gas
N	1.882748	-1.047454	-0.112053
C	2.740244	-0.120118	0.716637
C	1.915758	0.763012	1.601019
C	1.632691	2.119741	1.270843
C	0.822816	2.872598	2.165028
C	0.982520	-0.315933	-1.089511
C	1.426993	0.221225	2.765870
C	2.704191	-2.086302	-0.779687
C	2.113390	2.766307	0.107287
C	0.326651	2.266000	3.339515
C	0.621450	0.966947	3.640184
C	0.527859	4.222557	1.869546
C	-0.009267	-1.235520	-1.710359
C	1.810859	4.074601	-0.150263
C	1.008970	4.814367	0.737638
C	-1.253211	-1.347230	-1.229298
C	-2.324742	-2.201940	-1.724178
C	-2.230649	-2.923622	-2.917174
C	-3.492653	-2.307879	-0.967770
C	-3.269201	-3.736240	-3.328311
C	-4.532471	-3.125750	-1.377441
C	-4.421259	-3.843604	-2.557531
H	3.381144	0.419692	0.021766
H	3.385439	-0.764224	1.314965
H	1.644649	0.150063	-1.821063
H	0.492787	0.473412	-0.522031
H	1.682324	-0.798277	3.037871
H	3.367788	-1.607572	-1.496039
H	2.056653	-2.790749	-1.293107
H	3.295132	-2.615804	-0.036879
H	2.746635	2.241436	-0.595915
H	-0.286857	2.853513	4.010858
H	0.252398	0.514124	4.549586
H	-0.084442	4.785569	2.562452
H	0.303020	-1.797627	-2.582397
H	2.197105	4.548582	-1.042359
H	0.781396	5.849123	0.522364
H	-1.517040	-0.739897	-0.365343
H	-1.350704	-2.841905	-3.542147
H	-3.587139	-1.745426	-0.046478
H	-3.187276	-4.284915	-4.256601
H	-5.429646	-3.198978	-0.778279
H	-5.232040	-4.480907	-2.883536
H	1.249701	-1.522468	0.535786

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.516891
N1	C8	1.483142
N1	C2	1.510622
N1	H44	1.022782
C2	H24	1.090479
C2	H23	1.088574
C2	C3	1.497273
C3	C4	1.424730
C3	C7	1.374519
C4	C5	1.422061
C4	C9	1.415267
C5	C12	1.413046
C5	C10	1.411935
C6	H25	1.091208
C6	C13	1.488198
C6	H26	1.088548
C7	H27	1.085616
C7	C11	1.403362
C8	H30	1.086898
C8	H29	1.085887
C8	H28	1.087522
C9	C14	1.367293
C9	H31	1.082119
C10	C11	1.365594
C10	H32	1.082712
C11	H33	1.080861
C12	H34	1.082596
C12	C15	1.364889
C13	C16	1.338393
C13	H35	1.083484
C14	C15	1.406644
C14	H36	1.081517
C15	H37	1.081135
C16	H38	1.088521
C16	C17	1.457263
C17	C19	1.395490
C17	C18	1.397468
C18	H39	1.082392
C18	C20	1.381294
C19	H40	1.083540
C19	C21	1.384906
C20	H41	1.081424
C20	C22	1.390276
C21	C22	1.385747
C21	H42	1.081333
C22	H43	1.081573

Total SCF energy

	Value	Units
Total Energy	-868.05479187	Eh
Nuclear Repulsion	1623.48834120	Eh
Electronic Energy	-2491.54313307	Eh
One Electron Energy	-4376.62022782	Eh
Two Electron Energy	1885.07709475	Eh
Potential Energy	-1732.06063470	Eh
Kinetic Energy	864.00584282	Eh
Virial Ratio	2.00468625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.95075	-3.99794	1.95281
y	-6.90835	5.76318	-1.14517
z	-4.29269	4.16829	-0.12440
μ [Debye]			5.76285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.05479187	Eh
Dispersion correction	-0.0192561	Eh
Final Single Point Energy	-868.07404798	Eh
Nuclear Repulsion	1623.4883412	Eh

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