naftifine_CONF17_gas

Title:	naftifine_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436113
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_CONF17_gas
N	-3.182398	-1.309587	0.466723
C	-2.888129	-0.134177	-0.334141
C	-1.749843	0.693635	0.218545
C	-0.747654	1.266308	-0.614962
C	0.312560	1.998762	-0.013362
C	-2.239718	-2.390460	0.217626
C	-1.692379	0.902712	1.572398
C	-4.542135	-1.760241	0.276646
C	-0.731684	1.126812	-2.024492
C	0.339856	2.167480	1.387279
C	-0.650547	1.638629	2.162369
C	1.330487	2.545868	-0.825708
C	-0.842724	-2.034670	0.605673
C	0.264048	1.674376	-2.785908
C	1.311538	2.392905	-2.182247
C	0.163349	-1.923699	-0.258849
C	1.520032	-1.480590	0.065630
C	2.065375	-1.596922	1.345791
C	2.290417	-0.877454	-0.927544
C	3.327657	-1.104738	1.625306
C	3.553568	-0.381444	-0.648703
C	4.077053	-0.490003	0.630031
H	-3.785311	0.491967	-0.354889
H	-2.702838	-0.417461	-1.380575
H	-2.258569	-2.707115	-0.840955
H	-2.568496	-3.253611	0.805613
H	-2.449872	0.451787	2.200555
H	-4.746849	-2.606788	0.933191
H	-4.767159	-2.077651	-0.754255
H	-5.241038	-0.965578	0.540110
H	-1.524797	0.589595	-2.524574
H	1.157864	2.718356	1.834520
H	-0.633214	1.771718	3.236243
H	2.135919	3.091088	-0.349070
H	-0.686718	-1.808497	1.655189
H	0.244340	1.554531	-3.861421
H	2.096423	2.820278	-2.792287
H	-0.039937	-2.087914	-1.314071
H	1.500251	-2.086830	2.128453
H	1.880293	-0.768855	-1.923986
H	3.733472	-1.206245	2.623565
H	4.126036	0.097620	-1.432184
H	5.064663	-0.106405	0.850688

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	1.455672
N1	C8	1.445027
N1	C2	1.452435
C2	H24	1.099821
C2	C3	1.512094
C2	H23	1.094268
C3	C7	1.371107
C3	C4	1.423752
C4	C9	1.416506
C4	C5	1.422134
C5	C12	1.412589
C5	C10	1.411030
C6	H25	1.105088
C6	C13	1.492903
C6	H26	1.094922
C7	C11	1.405366
C7	H27	1.082456
C8	H30	1.090581
C8	H29	1.101881
C8	H28	1.090688
C9	H31	1.080607
C9	C14	1.367868
C10	H32	1.082879
C10	C11	1.364312
C11	H33	1.082228
C12	H34	1.083129
C12	C15	1.365267
C13	H35	1.084885
C13	C16	1.331126
C14	C15	1.406388
C14	H36	1.082349
C15	H37	1.082054
C16	H38	1.087099
C16	C17	1.463633
C17	C19	1.394152
C17	C18	1.396332
C18	C20	1.383376
C18	H39	1.082559
C19	H40	1.083001
C19	C21	1.385398
C20	C22	1.389268
C20	H41	1.082363
C21	C22	1.385995
C21	H42	1.082157
C22	H43	1.082225

Total SCF energy

	Value	Units
Total Energy	-867.65656342	Eh
Nuclear Repulsion	1764.63488971	Eh
Electronic Energy	-2632.29145312	Eh
One Electron Energy	-4679.14283040	Eh
Two Electron Energy	2046.85137728	Eh
Potential Energy	-1731.33244248	Eh
Kinetic Energy	863.67587906	Eh
Virial Ratio	2.00460900
Dispersion correction	-0.025256553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86945	8.61269	-0.25676
y	-6.24266	6.17715	-0.06552
z	-0.65265	0.52978	-0.12287
μ [Debye]			0.74243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65656342	Eh
Final Single Point Energy	-867.68181997
Nuclear Repulsion	1764.63488971	Eh
Dispersion correction	-0.025256553	Eh

Report data

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