etaconazole_RR_CONF52_gas

Title:	etaconazole_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209658
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF52_gas
Cl	0.668600	0.764776	-2.320034
Cl	2.974364	4.435742	0.772433
O	-1.308676	-0.531872	-0.583644
O	-0.835235	-0.899177	1.581422
N	-0.064400	-3.020324	-0.310886
N	-0.255342	-3.934161	0.645426
N	-1.343351	-4.520133	-1.226760
C	-0.265302	-0.645322	0.335910
C	-2.564543	-0.755348	0.040642
C	-2.178449	-1.296084	1.418468
C	0.665258	-1.806944	-0.071455
C	0.550399	0.638440	0.413325
C	-3.411788	0.508537	0.056570
C	-2.800089	1.696798	0.784133
C	0.998542	1.322779	-0.714929
C	0.898004	1.160641	1.655359
C	1.739937	2.490547	-0.611284
C	1.642528	2.319727	1.783675
C	-0.725482	-3.383638	-1.420160
C	2.055022	2.983638	0.641924
C	-1.023489	-4.814670	0.051297
H	-3.091652	-1.523102	-0.534303
H	-2.771887	-0.860176	2.224933
H	-2.271990	-2.383745	1.475016
H	1.386757	-1.992377	0.722456
H	1.216382	-1.549519	-0.975156
H	-3.632059	0.788402	-0.976483
H	-4.374951	0.247843	0.506388
H	-3.489042	2.540964	0.772209
H	-2.577101	1.478576	1.829350
H	-1.876532	2.025320	0.309730
H	0.570739	0.652035	2.550258
H	2.064911	3.006580	-1.503340
H	1.893844	2.702330	2.762659
H	-0.721313	-2.796269	-2.324996
H	-1.360156	-5.706693	0.555730

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731066
Cl2	C20	1.723609
O3	C9	1.420168
O3	C8	1.395378
O4	C10	1.410076
O4	C8	1.393042
N5	C11	1.435973
N5	C19	1.341460
N5	N6	1.336447
N6	C21	1.310853
N7	C21	1.349998
N7	C19	1.307970
C8	C11	1.543131
C8	C12	1.522960
C9	C10	1.529663
C9	C13	1.521671
C9	H22	1.094464
C10	H24	1.093140
C10	H23	1.092049
C11	H26	1.089349
C11	H25	1.088688
C12	C15	1.393596
C12	C16	1.391464
C13	C14	1.521673
C13	H28	1.094523
C13	H27	1.092722
C14	H30	1.090790
C14	H29	1.089686
C14	H31	1.089010
C15	C17	1.387116
C16	C18	1.383568
C16	H32	1.080105
C17	C20	1.383093
C17	H33	1.080584
C18	C20	1.383663
C18	H34	1.080719
C19	H35	1.078771
C21	H36	1.078658

Total SCF energy

	Value	Units
Total Energy	-1777.69981458	Eh
Nuclear Repulsion	2051.08523223	Eh
Electronic Energy	-3828.78504681	Eh
One Electron Energy	-6515.40290850	Eh
Two Electron Energy	2686.61786169	Eh
Potential Energy	-3550.51401958	Eh
Kinetic Energy	1772.81420500	Eh
Virial Ratio	2.00275585
Dispersion correction	-0.022049855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.76305	22.42599	-0.33706
y	-10.30931	11.08054	0.77122
z	8.72952	-8.30127	0.42825
μ [Debye]			2.40035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69981458	Eh
Final Single Point Energy	-1777.72186443
Nuclear Repulsion	2051.08523223	Eh
Dispersion correction	-0.022049855	Eh

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