naftifine_CONF145_gas

Title:	naftifine_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436122
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_CONF145_gas
N	-1.870885	-0.690401	0.482058
C	-2.961543	-0.246171	-0.361555
C	-2.525162	0.688962	-1.458735
C	-1.850245	1.911018	-1.168937
C	-1.458885	2.753578	-2.243136
C	-0.816708	-1.385380	-0.229219
C	-2.789245	0.365668	-2.763989
C	-2.339341	-1.426573	1.630637
C	-1.555689	2.330020	0.150882
C	-1.751976	2.372460	-3.572423
C	-2.409446	1.205804	-3.827944
C	-0.784124	3.963905	-1.966478
C	0.462905	-1.351444	0.539819
C	-0.908042	3.511319	0.386283
C	-0.511579	4.337412	-0.681485
C	1.187279	-2.426198	0.846240
C	2.468670	-2.454151	1.555629
C	3.135218	-1.298618	1.971183
C	3.062086	-3.685700	1.832627
C	4.341703	-1.376913	2.642057
C	4.272832	-3.767003	2.502687
C	4.918351	-2.611586	2.912206
H	-3.685464	0.265229	0.282481
H	-3.508742	-1.090705	-0.815340
H	-0.652655	-0.872770	-1.181451
H	-1.089635	-2.425648	-0.478717
H	-3.299576	-0.564260	-2.985095
H	-1.501162	-1.686019	2.276931
H	-2.860677	-2.361370	1.368387
H	-3.029107	-0.813851	2.213409
H	-1.821841	1.691668	0.979767
H	-1.448246	3.022703	-4.383798
H	-2.635170	0.915296	-4.845389
H	-0.486340	4.595446	-2.794734
H	0.786641	-0.356229	0.828532
H	-0.692163	3.811363	1.403390
H	0.005709	5.266529	-0.481641
H	0.805409	-3.398838	0.545694
H	2.711227	-0.324352	1.765741
H	2.565354	-4.595214	1.515887
H	4.839135	-0.468098	2.954786
H	4.711952	-4.735352	2.703838
H	5.863396	-2.669106	3.435687

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	1.449207
N1	C8	1.442440
N1	C2	1.448640
C2	H23	1.095616
C2	H24	1.103895
C2	C3	1.506222
C3	C7	1.370382
C3	C4	1.425804
C4	C9	1.415715
C4	C5	1.420202
C5	C10	1.413562
C5	C12	1.413058
C6	C13	1.493312
C6	H25	1.093814
C6	H26	1.104036
C7	C11	1.407862
C7	H27	1.083555
C8	H28	1.089749
C8	H30	1.091251
C8	H29	1.102004
C9	C14	1.367599
C9	H31	1.079528
C10	H32	1.083235
C10	C11	1.363321
C11	H33	1.081915
C12	C15	1.365648
C12	H34	1.083295
C13	H35	1.085639
C13	C16	1.331806
C14	C15	1.407033
C14	H36	1.082191
C15	H37	1.082027
C16	C17	1.464915
C16	H38	1.087282
C17	C19	1.394842
C17	C18	1.397221
C18	H39	1.082206
C18	C20	1.382681
C19	C21	1.386181
C19	H40	1.083643
C20	C22	1.389216
C20	H41	1.082212
C21	C22	1.385420
C21	H42	1.082122
C22	H43	1.081874

Total SCF energy

	Value	Units
Total Energy	-867.66367566	Eh
Nuclear Repulsion	1604.66676689	Eh
Electronic Energy	-2472.33044255	Eh
One Electron Energy	-4358.73637600	Eh
Two Electron Energy	1886.40593345	Eh
Potential Energy	-1731.32615861	Eh
Kinetic Energy	863.66248295	Eh
Virial Ratio	2.00463282
Dispersion correction	-0.018475339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03399	2.88726	-0.14673
y	-6.40632	6.26165	-0.14467
z	4.35756	-4.39208	-0.03453
μ [Debye]			0.53104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66367566	Eh
Final Single Point Energy	-867.682151
Nuclear Repulsion	1604.66676689	Eh
Dispersion correction	-0.018475339	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License