naftifine_CONF126_gas

Title:	naftifine_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436127
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_CONF126_gas
N	-2.007760	-1.226108	0.252984
C	-1.692481	-0.999622	-1.148782
C	-1.924641	0.419928	-1.593786
C	-1.049013	1.472390	-1.201284
C	-1.321135	2.798153	-1.631560
C	-1.597621	-2.555321	0.663492
C	-3.001866	0.712449	-2.389305
C	-3.399119	-0.973366	0.550301
C	0.103141	1.248226	-0.413555
C	-2.452215	3.048505	-2.440899
C	-3.273649	2.026174	-2.816319
C	-0.448705	3.842616	-1.250048
C	-0.107461	-2.683623	0.837762
C	0.934160	2.277185	-0.067168
C	0.654299	3.592045	-0.484114
C	0.623477	-1.759658	1.460572
C	2.070072	-1.763715	1.683304
C	2.636206	-0.715590	2.410505
C	2.923847	-2.754213	1.191448
C	4.000909	-0.657178	2.646355
C	4.285668	-2.698527	1.425564
C	4.832960	-1.649789	2.154439
H	-2.282116	-1.669596	-1.799443
H	-0.645326	-1.272757	-1.306089
H	-1.955405	-3.331815	-0.034105
H	-2.082036	-2.777831	1.619586
H	-3.666610	-0.087697	-2.693311
H	-4.094548	-1.622771	-0.006784
H	-3.654442	0.059502	0.318962
H	-3.580318	-1.125309	1.614665
H	0.335657	0.247050	-0.083474
H	-2.652940	4.063028	-2.763520
H	-4.135452	2.217497	-3.441972
H	-0.666517	4.850882	-1.581357
H	0.352778	-3.588118	0.454121
H	1.815450	2.076596	0.528499
H	1.317013	4.399909	-0.203012
H	0.100080	-0.885515	1.838629
H	1.991989	0.064304	2.799950
H	2.524587	-3.576905	0.612194
H	4.413017	0.165984	3.215217
H	4.927871	-3.476605	1.033782
H	5.899113	-1.609035	2.333804

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	1.450358
N1	C8	1.445045
N1	C2	1.454526
C2	H24	1.093564
C2	H23	1.104488
C2	C3	1.505672
C3	C4	1.424240
C3	C7	1.370705
C4	C5	1.420153
C4	C9	1.413586
C5	C12	1.413361
C5	C10	1.413169
C6	H26	1.094662
C6	H25	1.103446
C6	C13	1.505792
C7	H27	1.083761
C7	C11	1.407864
C8	H30	1.090317
C8	H28	1.102584
C8	H29	1.088818
C9	H31	1.079523
C9	C14	1.367236
C10	H32	1.083343
C10	C11	1.364131
C11	H33	1.082012
C12	C15	1.366038
C12	H34	1.083424
C13	H35	1.084948
C13	C16	1.332619
C14	H36	1.082463
C14	C15	1.407488
C15	H37	1.082059
C16	H38	1.086737
C16	C17	1.463647
C17	C19	1.397119
C17	C18	1.395670
C18	C20	1.386164
C18	H39	1.083936
C19	C21	1.382920
C19	H40	1.082481
C20	H41	1.082143
C20	C22	1.385484
C21	C22	1.389474
C21	H42	1.082277
C22	H43	1.081903

Total SCF energy

	Value	Units
Total Energy	-867.66019846	Eh
Nuclear Repulsion	1651.27152094	Eh
Electronic Energy	-2518.93171940	Eh
One Electron Energy	-4451.99557121	Eh
Two Electron Energy	1933.06385181	Eh
Potential Energy	-1731.30725105	Eh
Kinetic Energy	863.64705259	Eh
Virial Ratio	2.00464674
Dispersion correction	-0.020295258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37293	5.21572	-0.15721
y	-6.64175	6.39503	-0.24672
z	2.23332	-2.24977	-0.01644
μ [Debye]			0.74478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66019846	Eh
Final Single Point Energy	-867.68049372
Nuclear Repulsion	1651.27152094	Eh
Dispersion correction	-0.020295258	Eh

Report data

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