naftifine_CONF72_gas

Title:	naftifine_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436086
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_CONF72_gas
N	-1.579289	-0.289743	0.939915
C	-1.757305	-0.434199	-0.492557
C	-1.342337	0.780621	-1.279093
C	-1.986621	2.038173	-1.095134
C	-1.582598	3.144096	-1.889243
C	-0.246086	0.124650	1.350150
C	-0.342625	0.673280	-2.210328
C	-2.050262	-1.454577	1.650652
C	-3.029328	2.229568	-0.157852
C	-0.540180	2.982866	-2.830398
C	0.068302	1.772879	-2.987795
C	-2.233572	4.387623	-1.727871
C	0.858395	-0.828542	0.995999
C	-3.642665	3.445122	-0.028481
C	-3.243437	4.537653	-0.820450
C	1.508059	-1.583246	1.881398
C	2.582224	-2.538334	1.595531
C	2.920267	-3.491290	2.556540
C	3.291614	-2.540047	0.392253
C	3.914103	-4.428163	2.320216
C	4.284488	-3.473455	0.154079
C	4.599610	-4.425000	1.115475
H	-2.820659	-0.631692	-0.670065
H	-1.223841	-1.310424	-0.896194
H	-0.267728	0.279247	2.432171
H	-0.040295	1.101359	0.904617
H	0.142479	-0.284826	-2.358033
H	-1.978749	-1.285715	2.726134
H	-1.499563	-2.377825	1.420170
H	-3.102567	-1.627025	1.416770
H	-3.319143	1.409976	0.483617
H	-0.234855	3.834168	-3.426672
H	0.864784	1.649214	-3.709560
H	-1.918902	5.224099	-2.340243
H	1.111141	-0.901170	-0.058616
H	-4.437308	3.571538	0.695057
H	-3.736516	5.494096	-0.707435
H	1.219734	-1.509124	2.928251
H	2.389329	-3.502481	3.501187
H	3.079043	-1.791803	-0.360519
H	4.154661	-5.160152	3.080098
H	4.824208	-3.453073	-0.783799
H	5.379355	-5.151261	0.928108

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	1.443538
N1	C2	1.450701
N1	C6	1.455144
C2	C3	1.505531
C2	H23	1.096008
C2	H24	1.102396
C3	C7	1.370454
C3	C4	1.424914
C4	C5	1.420179
C4	C9	1.415050
C5	C10	1.413649
C5	C12	1.412858
C6	H25	1.093224
C6	H26	1.093074
C6	C13	1.501292
C7	H27	1.084025
C7	C11	1.407989
C8	H28	1.091004
C8	H30	1.091689
C8	H29	1.099445
C9	H31	1.080373
C9	C14	1.367659
C10	H32	1.083273
C10	C11	1.363485
C11	H33	1.081953
C12	C15	1.365924
C12	H34	1.083378
C13	C16	1.332506
C13	H35	1.086908
C14	C15	1.407204
C14	H36	1.082102
C15	H37	1.081981
C16	H38	1.088360
C16	C17	1.465518
C17	C18	1.394968
C17	C19	1.396823
C18	C20	1.386106
C18	H39	1.083687
C19	H40	1.082461
C19	C21	1.383393
C20	H41	1.082172
C20	C22	1.386121
C21	C22	1.388892
C21	H42	1.082279
C22	H43	1.081926

Total SCF energy

	Value	Units
Total Energy	-867.66196637	Eh
Nuclear Repulsion	1609.15666840	Eh
Electronic Energy	-2476.81863478	Eh
One Electron Energy	-4367.65090370	Eh
Two Electron Energy	1890.83226892	Eh
Potential Energy	-1731.31362124	Eh
Kinetic Energy	863.65165487	Eh
Virial Ratio	2.00464344
Dispersion correction	-0.019109323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39384	1.46855	0.07470
y	-6.06260	5.86824	-0.19436
z	4.86699	-4.83383	0.03317
μ [Debye]			0.53593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66196637	Eh
Final Single Point Energy	-867.6810757
Nuclear Repulsion	1609.1566684	Eh
Dispersion correction	-0.019109323	Eh

Report data

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