etaconazole_RR_CONF59_gas

Title:	etaconazole_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437954
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_RR_CONF59_gas
Cl	0.602851	0.926069	-2.284600
Cl	2.956732	4.348521	1.048854
O	-1.240749	-0.623602	-0.607882
O	-0.721532	-1.157009	1.485893
N	0.033344	-3.122511	-0.426356
N	-0.344695	-3.508189	-1.648733
N	-1.086596	-4.957203	-0.106628
C	-0.170371	-0.769509	0.261644
C	-2.400570	-0.281702	0.129926
C	-1.975438	-0.516974	1.590115
C	0.747469	-1.894453	-0.223858
C	0.625889	0.527506	0.419529
C	-2.855630	1.139619	-0.153242
C	-4.169528	1.464467	0.544377
C	0.992808	1.338159	-0.654228
C	1.039230	0.925384	1.687705
C	1.706955	2.512649	-0.465110
C	1.754442	2.090543	1.900856
C	-0.426220	-3.995843	0.483594
C	2.077331	2.884865	0.814706
C	-1.009359	-4.610078	-1.409884
H	-3.190203	-0.981062	-0.165123
H	-1.887203	0.430459	2.137389
H	-2.653164	-1.169841	2.139693
H	1.543272	-2.041718	0.508335
H	1.208986	-1.623063	-1.170828
H	-2.077745	1.842491	0.160048
H	-2.969470	1.263279	-1.232018
H	-4.087351	1.399321	1.631086
H	-4.496216	2.476355	0.309086
H	-4.964284	0.784169	0.234046
H	0.789047	0.307007	2.538617
H	1.971026	3.127300	-1.313826
H	2.054573	2.375689	2.899138
H	-0.249376	-3.896008	1.542523
H	-1.450608	-5.191097	-2.204381

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	1.726267
Cl2	C20	1.723502
O3	C9	1.416489
O3	C8	1.386749
O4	C10	1.411661
O4	C8	1.397398
N5	N6	1.336363
N5	C11	1.434959
N5	C19	1.342355
N6	C21	1.308811
N7	C19	1.307162
N7	C21	1.350902
C8	C12	1.530100
C8	C11	1.530896
C9	C13	1.519018
C9	C10	1.538909
C9	H22	1.095298
C10	H24	1.089763
C10	H23	1.097690
C11	H26	1.087843
C11	H25	1.091373
C12	C16	1.391915
C12	C15	1.394540
C13	H27	1.094205
C13	H28	1.091792
C13	C14	1.522671
C14	H30	1.089038
C14	H29	1.091757
C14	H31	1.091214
C15	C17	1.387515
C16	C18	1.383675
C16	H32	1.081218
C17	C20	1.383348
C17	H33	1.080670
C18	C20	1.383809
C18	H34	1.080719
C19	H35	1.078226
C21	H36	1.078661

Total SCF energy

	Value	Units
Total Energy	-1777.70020096	Eh
Nuclear Repulsion	2028.49392090	Eh
Electronic Energy	-3806.19412186	Eh
One Electron Energy	-6470.25314663	Eh
Two Electron Energy	2664.05902477	Eh
Potential Energy	-3550.51626926	Eh
Kinetic Energy	1772.81606830	Eh
Virial Ratio	2.00275501
Dispersion correction	-0.020425123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.21035	24.00614	-0.20421
y	-8.18804	9.38042	1.19239
z	8.93676	-7.84590	1.09086
μ [Debye]			4.14045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70020096	Eh
Final Single Point Energy	-1777.72062608
Nuclear Repulsion	2028.4939209	Eh
Dispersion correction	-0.020425123	Eh

Report data

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