naftifine_CONF102_gas

Title:	naftifine_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436131
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_CONF102_gas
N	-0.795609	0.386356	1.167644
C	-0.364854	0.334973	-0.215646
C	-0.730346	1.568523	-0.997384
C	-2.090137	1.924622	-1.230960
C	-2.378499	3.071506	-2.017687
C	-0.668022	-0.897333	1.833487
C	0.264391	2.353476	-1.518500
C	-0.224652	1.488934	1.904957
C	-3.174695	1.172155	-0.720322
C	-1.315611	3.848142	-2.533328
C	-0.020629	3.499367	-2.285345
C	-3.724991	3.415368	-2.274830
C	0.727656	-1.446438	1.912903
C	-4.467340	1.528793	-0.989802
C	-4.749107	2.661646	-1.775850
C	1.115118	-2.566056	1.302499
C	2.457219	-3.153413	1.310228
C	2.777923	-4.126643	0.363489
C	3.442277	-2.777860	2.226082
C	4.042665	-4.691367	0.314949
C	4.705116	-3.340665	2.180267
C	5.013239	-4.298855	1.223092
H	-0.835729	-0.540332	-0.677815
H	0.720623	0.173418	-0.309612
H	-1.308834	-1.618238	1.314882
H	-1.080786	-0.788321	2.841622
H	1.298364	2.083585	-1.338370
H	-0.525864	2.434803	1.455312
H	0.875222	1.483391	1.950877
H	-0.603929	1.478176	2.927645
H	-2.975608	0.321457	-0.085051
H	-1.545749	4.723560	-3.128420
H	0.792439	4.095259	-2.678512
H	-3.933305	4.290484	-2.878595
H	1.447702	-0.863873	2.481777
H	-5.282201	0.940893	-0.587681
H	-5.776380	2.933973	-1.980079
H	0.376549	-3.107790	0.714802
H	2.025769	-4.438083	-0.351786
H	3.216672	-2.048525	2.993486
H	4.268445	-5.441246	-0.431930
H	5.452866	-3.036876	2.901265
H	6.000352	-4.740680	1.192167

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	1.444057
N1	C6	1.451717
N1	C2	1.449718
C2	H23	1.096121
C2	C3	1.505438
C2	H24	1.101449
C3	C4	1.424920
C3	C7	1.370115
C4	C5	1.420364
C4	C9	1.415353
C5	C10	1.413782
C5	C12	1.413296
C6	H26	1.094803
C6	H25	1.095123
C6	C13	1.501912
C7	C11	1.407961
C7	H27	1.083692
C8	H29	1.100846
C8	H30	1.090806
C8	H28	1.089760
C9	C14	1.367750
C9	H31	1.080228
C10	H32	1.083261
C10	C11	1.363861
C11	H33	1.082011
C12	H34	1.083400
C12	C15	1.365976
C13	C16	1.332766
C13	H35	1.086953
C14	C15	1.407345
C14	H36	1.082278
C15	H37	1.082202
C16	C17	1.465020
C16	H38	1.088277
C17	C19	1.396484
C17	C18	1.395114
C18	C20	1.385944
C18	H39	1.083674
C19	H40	1.082468
C19	C21	1.383333
C20	H41	1.082185
C20	C22	1.385930
C21	C22	1.388975
C21	H42	1.082246
C22	H43	1.081923

Total SCF energy

	Value	Units
Total Energy	-867.66203124	Eh
Nuclear Repulsion	1586.32653567	Eh
Electronic Energy	-2453.98856692	Eh
One Electron Energy	-4322.04134004	Eh
Two Electron Energy	1868.05277312	Eh
Potential Energy	-1731.30908747	Eh
Kinetic Energy	863.64705623	Eh
Virial Ratio	2.00464886
Dispersion correction	-0.018400956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50067	-2.22691	0.27376
y	-1.46083	1.37156	-0.08927
z	6.01966	-5.86616	0.15350
μ [Debye]			0.82941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66203124	Eh
Final Single Point Energy	-867.6804322
Nuclear Repulsion	1586.32653567	Eh
Dispersion correction	-0.018400956	Eh

Report data

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