naftifine_CONF96_gas

Title:	naftifine_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436075
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_CONF96_gas
N	-0.726331	-0.643420	-0.633367
C	-1.702336	-0.364344	-1.668176
C	-2.595219	0.802147	-1.339813
C	-2.062640	2.112293	-1.163066
C	-2.948038	3.184306	-0.874792
C	0.249960	-1.626503	-1.058378
C	-3.946556	0.609287	-1.225061
C	-1.341998	-0.991939	0.626832
C	-0.680875	2.397439	-1.276335
C	-4.334357	2.932005	-0.760727
C	-4.824269	1.671161	-0.934009
C	-2.428621	4.488512	-0.711037
C	1.440847	-1.641686	-0.155773
C	-0.209904	3.671830	-1.121487
C	-1.090206	4.731116	-0.832892
C	1.927923	-2.736978	0.424398
C	3.102484	-2.831144	1.294864
C	3.799413	-1.713250	1.759836
C	3.551625	-4.091979	1.687766
C	4.907667	-1.856268	2.574468
C	4.661984	-4.238169	2.504268
C	5.346657	-3.119346	2.950775
H	-2.337974	-1.241470	-1.881566
H	-1.158592	-0.152177	-2.595081
H	0.581770	-1.350546	-2.065947
H	-0.175999	-2.642366	-1.140723
H	-4.351556	-0.386855	-1.358550
H	-0.576314	-1.151223	1.384795
H	-1.950984	-1.908597	0.567353
H	-1.985247	-0.183486	0.970602
H	0.012213	1.590075	-1.459838
H	-5.001247	3.755538	-0.536106
H	-5.885559	1.479103	-0.848170
H	-3.113138	5.297817	-0.487404
H	1.911222	-0.674836	-0.004918
H	0.850399	3.867513	-1.213342
H	-0.704051	5.733962	-0.707087
H	1.416517	-3.678409	0.239725
H	3.470644	-0.717926	1.490341
H	3.023306	-4.973089	1.343181
H	5.431426	-0.975942	2.923404
H	4.991202	-5.228074	2.791766
H	6.213020	-3.227310	3.589713

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	1.445203
N1	C2	1.449586
N1	C6	1.449217
C2	H23	1.104048
C2	H24	1.095365
C2	C3	1.505245
C3	C7	1.369845
C3	C4	1.425259
C4	C9	1.415420
C4	C5	1.419945
C5	C10	1.413700
C5	C12	1.413352
C6	C13	1.494369
C6	H25	1.096105
C6	H26	1.104626
C7	H27	1.083579
C7	C11	1.408072
C8	H28	1.089106
C8	H30	1.088827
C8	H29	1.102118
C9	C14	1.367430
C9	H31	1.079760
C10	H32	1.083237
C10	C11	1.363733
C11	H33	1.081939
C12	H34	1.083305
C12	C15	1.365672
C13	H35	1.085730
C13	C16	1.331730
C14	H36	1.082114
C14	C15	1.407233
C15	H37	1.081962
C16	C17	1.464982
C16	H38	1.087167
C17	C19	1.394921
C17	C18	1.396995
C18	C20	1.382862
C18	H39	1.082306
C19	C21	1.385981
C19	H40	1.083612
C20	H41	1.082152
C20	C22	1.389131
C21	C22	1.385608
C21	H42	1.082105
C22	H43	1.081889

Total SCF energy

	Value	Units
Total Energy	-867.66389406	Eh
Nuclear Repulsion	1575.40384337	Eh
Electronic Energy	-2443.06773743	Eh
One Electron Energy	-4300.13992793	Eh
Two Electron Energy	1857.07219050	Eh
Potential Energy	-1731.32079643	Eh
Kinetic Energy	863.65690237	Eh
Virial Ratio	2.00463956
Dispersion correction	-0.018020839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58984	-0.62949	-0.03965
y	-6.41116	6.19533	-0.21583
z	0.89787	-0.89247	0.00541
μ [Debye]			0.55795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66389406	Eh
Final Single Point Energy	-867.68191489
Nuclear Repulsion	1575.40384337	Eh
Dispersion correction	-0.018020839	Eh

Report data

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