naftifine_CONF97_gas

Title:	naftifine_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436074
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_CONF97_gas
N	-0.907242	-0.623846	-0.223554
C	-2.322151	-0.362984	-0.399441
C	-2.613249	0.805799	-1.302822
C	-2.160560	2.119656	-0.985717
C	-2.500530	3.193457	-1.850831
C	-0.673082	-1.636590	0.785246
C	-3.356676	0.610758	-2.436827
C	-0.236808	-0.922776	-1.468519
C	-1.392074	2.406538	0.167829
C	-3.269301	2.939566	-3.009531
C	-3.689523	1.674586	-3.296970
C	-2.067154	4.501322	-1.536638
C	0.753834	-1.662699	1.225040
C	-0.993201	3.684178	0.447607
C	-1.331233	4.745396	-0.412313
C	1.494958	-2.767017	1.296939
C	2.880492	-2.866055	1.761152
C	3.528954	-1.832438	2.441016
C	3.594053	-4.039741	1.518348
C	4.845861	-1.963833	2.842933
C	4.913091	-4.174587	1.921432
C	5.546238	-3.134978	2.584148
H	-2.751063	-0.165523	0.589187
H	-2.855909	-1.246196	-0.791867
H	-0.985956	-2.644199	0.457896
H	-1.297199	-1.390335	1.652234
H	-3.698667	-0.388474	-2.679194
H	0.827383	-1.073259	-1.291916
H	-0.343051	-0.092019	-2.164598
H	-0.626816	-1.829010	-1.959577
H	-1.092982	1.597476	0.817378
H	-3.520514	3.765237	-3.664229
H	-4.278521	1.481036	-4.183728
H	-2.330213	5.312145	-2.205270
H	1.165579	-0.697175	1.504190
H	-0.405593	3.881094	1.334800
H	-1.005560	5.751026	-0.181424
H	1.048987	-3.701977	0.967264
H	2.996878	-0.918397	2.671036
H	3.107333	-4.857706	1.000328
H	5.328329	-1.150317	3.368955
H	5.445722	-5.094511	1.719016
H	6.574914	-3.236698	2.903551

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	1.448502
N1	C8	1.445261
N1	C2	1.449466
C2	H23	1.095601
C2	C3	1.505619
C2	H24	1.104065
C3	C7	1.369924
C3	C4	1.425378
C4	C9	1.415465
C4	C5	1.420229
C5	C12	1.413168
C5	C10	1.413526
C6	C13	1.493382
C6	H25	1.104683
C6	H26	1.096281
C7	C11	1.407964
C7	H27	1.083589
C8	H29	1.089023
C8	H28	1.089191
C8	H30	1.102045
C9	C14	1.367384
C9	H31	1.079792
C10	C11	1.363592
C10	H32	1.083268
C11	H33	1.081998
C12	H34	1.083376
C12	C15	1.365745
C13	H35	1.086138
C13	C16	1.331898
C14	C15	1.407093
C14	H36	1.082206
C15	H37	1.081972
C16	C17	1.464584
C16	H38	1.087072
C17	C18	1.396811
C17	C19	1.394870
C18	H39	1.082352
C18	C20	1.383129
C19	H40	1.083655
C19	C21	1.385829
C20	C22	1.388913
C20	H41	1.082258
C21	C22	1.385949
C21	H42	1.082094
C22	H43	1.081915

Total SCF energy

	Value	Units
Total Energy	-867.66402119	Eh
Nuclear Repulsion	1573.72047808	Eh
Electronic Energy	-2441.38449927	Eh
One Electron Energy	-4296.77779565	Eh
Two Electron Energy	1855.39329637	Eh
Potential Energy	-1731.32335324	Eh
Kinetic Energy	863.65933204	Eh
Virial Ratio	2.00463689
Dispersion correction	-0.017977260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21481	-1.23335	-0.01854
y	-6.31015	6.09171	-0.21844
z	-0.14524	0.10537	-0.03986
μ [Debye]			0.56635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66402119	Eh
Final Single Point Energy	-867.68199846
Nuclear Repulsion	1573.72047808	Eh
Dispersion correction	-0.017977260	Eh

Report data

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