etaconazole_RS_CONF8_gas

Title:	etaconazole_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437825
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF8_gas
Cl	1.437544	-0.655110	2.399865
Cl	4.202435	-3.435954	-1.201557
O	-1.283129	0.297041	-1.076331
O	-1.175976	-0.138738	1.110088
N	-0.948198	2.626518	0.505232
N	-1.415980	3.412971	-0.468749
N	-2.577538	3.734146	1.422389
C	-0.418094	0.272128	0.017588
C	-2.471604	-0.424301	-0.769813
C	-2.152305	-1.020347	0.602221
C	0.111577	1.688556	0.267637
C	0.749492	-0.678136	-0.251238
C	-3.678740	0.497452	-0.775807
C	-3.864813	1.238342	-2.090680
C	1.614443	-1.129308	0.745033
C	1.002962	-1.101371	-1.552468
C	2.674325	-1.977317	0.459417
C	2.054433	-1.945696	-1.862737
C	-1.656708	2.827643	1.626739
C	2.885722	-2.382255	-0.846387
C	-2.388431	4.059069	0.125360
H	-2.604086	-1.210084	-1.522029
H	-3.004669	-1.025014	1.281836
H	-1.761189	-2.041746	0.524036
H	0.666690	2.026503	-0.605572
H	0.792150	1.686436	1.118557
H	-3.601828	1.211730	0.049294
H	-4.560955	-0.116656	-0.568658
H	-4.762243	1.855504	-2.058698
H	-3.020059	1.893584	-2.294741
H	-3.971690	0.546591	-2.928575
H	0.355815	-0.758834	-2.347267
H	3.326681	-2.315125	1.251899
H	2.223694	-2.258481	-2.883256
H	-1.463946	2.302604	2.548857
H	-2.979365	4.797777	-0.392914

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	1.730499
Cl2	C20	1.723415
O3	C8	1.394835
O3	C9	1.423643
O4	C8	1.391672
O4	C10	1.410100
N5	C11	1.435043
N5	C19	1.341721
N5	N6	1.336401
N6	C21	1.309988
N7	C21	1.350415
N7	C19	1.308218
C8	C11	1.532757
C8	C12	1.529224
C9	H22	1.095826
C9	C13	1.518829
C9	C10	1.529608
C10	H24	1.096513
C10	H23	1.090148
C11	H25	1.088509
C11	H26	1.089610
C12	C15	1.394364
C12	C16	1.391609
C13	C14	1.520668
C13	H28	1.094688
C13	H27	1.094029
C14	H30	1.088390
C14	H29	1.089629
C14	H31	1.091792
C15	C17	1.387100
C16	H32	1.080665
C16	C18	1.383742
C17	C20	1.383397
C17	H33	1.080606
C18	C20	1.383688
C18	H34	1.080714
C19	H35	1.078483
C21	H36	1.078657

Total SCF energy

	Value	Units
Total Energy	-1777.70303820	Eh
Nuclear Repulsion	2033.80294459	Eh
Electronic Energy	-3811.50598279	Eh
One Electron Energy	-6480.90183817	Eh
Two Electron Energy	2669.39585538	Eh
Potential Energy	-3550.51633307	Eh
Kinetic Energy	1772.81329487	Eh
Virial Ratio	2.00275818
Dispersion correction	-0.021426513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50337	30.52229	0.01892
y	11.72971	-12.87834	-1.14864
z	-9.98068	9.63570	-0.34499
μ [Debye]			3.04882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7030382	Eh
Final Single Point Energy	-1777.72446472
Nuclear Repulsion	2033.80294459	Eh
Dispersion correction	-0.021426513	Eh

Report data

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