etaconazole_RR_CONF62_gas

Title:	etaconazole_RR_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209649
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_CONF62_gas
Cl	0.589364	0.902296	-2.397603
Cl	3.012254	4.363097	0.845098
O	-1.283603	-0.584461	-0.666137
O	-0.700758	-1.091955	1.437610
N	0.009642	-3.096008	-0.411223
N	-0.562811	-3.504081	-1.547323
N	-1.027797	-4.931034	0.119411
C	-0.194758	-0.720836	0.181986
C	-2.440234	-0.336886	0.109308
C	-2.116190	-1.093238	1.395667
C	0.714168	-1.848188	-0.331458
C	0.610466	0.570481	0.317340
C	-2.711418	1.150623	0.298886
C	-4.084197	1.410309	0.903015
C	0.994506	1.343899	-0.777093
C	1.014561	1.003748	1.576751
C	1.730222	2.509783	-0.620024
C	1.750761	2.161183	1.757709
C	-0.283501	-3.957716	0.575588
C	2.101418	2.912697	0.649898
C	-1.169047	-4.606208	-1.184469
H	-3.280992	-0.793458	-0.420281
H	-2.503121	-0.604709	2.292757
H	-2.491258	-2.120865	1.370782
H	1.561907	-1.953799	0.347035
H	1.100231	-1.614815	-1.321278
H	-1.936665	1.601571	0.925474
H	-2.639640	1.636571	-0.676689
H	-4.269289	2.478909	1.003204
H	-4.879215	0.997808	0.279520
H	-4.186973	0.972815	1.897504
H	0.736665	0.423859	2.444927
H	2.007657	3.094789	-1.485260
H	2.044813	2.474328	2.749432
H	0.068250	-3.837909	1.588283
H	-1.730220	-5.203581	-1.885819

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	1.727775
Cl2	C20	1.723771
O3	C9	1.414356
O3	C8	1.386901
O4	C10	1.416054
O4	C8	1.403694
N5	C11	1.435191
N5	C19	1.342486
N5	N6	1.336020
N6	C21	1.309148
N7	C21	1.351135
N7	C19	1.307449
C8	C11	1.536455
C8	C12	1.527811
C9	C10	1.527021
C9	C13	1.523865
C9	H22	1.093525
C10	H24	1.094218
C10	H23	1.092313
C11	H25	1.090948
C11	H26	1.087774
C12	C15	1.394075
C12	C16	1.391808
C13	C14	1.522147
C13	H27	1.093713
C13	H28	1.092266
C14	H31	1.091317
C14	H30	1.091310
C14	H29	1.089129
C15	C17	1.387528
C16	C18	1.383616
C16	H32	1.080383
C17	C20	1.383050
C17	H33	1.080664
C18	C20	1.383828
C18	H34	1.080759
C19	H35	1.078719
C21	H36	1.078731

Total SCF energy

	Value	Units
Total Energy	-1777.69959862	Eh
Nuclear Repulsion	2032.15902412	Eh
Electronic Energy	-3809.85862274	Eh
One Electron Energy	-6477.63177256	Eh
Two Electron Energy	2667.77314982	Eh
Potential Energy	-3550.51273599	Eh
Kinetic Energy	1772.81313737	Eh
Virial Ratio	2.00275633
Dispersion correction	-0.020792844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.15496	23.91652	-0.23844
y	-9.51780	10.49816	0.98037
z	10.66582	-9.70701	0.95880
μ [Debye]			3.53783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69959862	Eh
Final Single Point Energy	-1777.72039146
Nuclear Repulsion	2032.15902412	Eh
Dispersion correction	-0.020792844	Eh

Report data

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