etaconazole_RS_CONF25_gas

Title:	etaconazole_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209475
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_RS_CONF25_gas
Cl	0.550634	-1.438123	2.490490
Cl	4.418626	-1.569112	-1.167413
O	-1.974588	0.195274	-0.868023
O	-1.956264	-1.077290	0.953732
N	-0.530984	2.253355	0.583618
N	0.733111	2.501795	0.939139
N	0.114312	3.848189	-0.742598
C	-1.250770	-0.073097	0.301471
C	-2.689695	-0.976087	-1.242454
C	-2.434246	-1.927749	-0.061811
C	-1.270175	1.177570	1.183394
C	0.176234	-0.491290	-0.047030
C	-4.150662	-0.638148	-1.494016
C	-4.872660	0.002202	-0.317660
C	1.037784	-1.092562	0.868216
C	0.683351	-0.215879	-1.312497
C	2.338566	-1.430364	0.528688
C	1.979761	-0.536758	-1.673856
C	-0.881571	3.061643	-0.428263
C	2.800108	-1.150748	-0.744957
C	1.078280	3.463928	0.121170
H	-2.257197	-1.388437	-2.161315
H	-3.333593	-2.429663	0.297049
H	-1.693023	-2.692635	-0.319539
H	-0.822419	0.966759	2.151653
H	-2.306243	1.480946	1.342114
H	-4.655549	-1.563880	-1.786352
H	-4.213409	0.020082	-2.364426
H	-4.856403	-0.623707	0.575047
H	-4.432855	0.963612	-0.056102
H	-5.918170	0.181069	-0.566920
H	0.049796	0.274451	-2.037760
H	2.984407	-1.899287	1.256994
H	2.345836	-0.306075	-2.664068
H	-1.855594	3.040307	-0.890753
H	2.059618	3.910061	0.150920

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	1.728728
Cl2	C20	1.724267
O3	C9	1.422555
O3	C8	1.401304
O4	C10	1.408217
O4	C8	1.389809
N5	C11	1.436471
N5	C19	1.341694
N5	N6	1.336433
N6	C21	1.309166
N7	C21	1.350180
N7	C19	1.307381
C8	C11	1.530468
C8	C12	1.527311
C9	C10	1.537801
C9	C13	1.520497
C9	H22	1.096081
C10	H24	1.095849
C10	H23	1.090653
C11	H26	1.091176
C11	H25	1.087406
C12	C15	1.393367
C12	C16	1.390836
C13	C14	1.521559
C13	H27	1.094235
C13	H28	1.093077
C14	H29	1.090391
C14	H31	1.089594
C14	H30	1.089105
C15	C17	1.386154
C16	C18	1.383554
C16	H32	1.080658
C17	C20	1.383249
C17	H33	1.080476
C18	C20	1.383042
C18	H34	1.080623
C19	H35	1.078459
C21	H36	1.078399

Total SCF energy

	Value	Units
Total Energy	-1777.70054781	Eh
Nuclear Repulsion	2064.18771286	Eh
Electronic Energy	-3841.88826068	Eh
One Electron Energy	-6541.87594680	Eh
Two Electron Energy	2699.98768612	Eh
Potential Energy	-3550.52173224	Eh
Kinetic Energy	1772.82118443	Eh
Virial Ratio	2.00275232
Dispersion correction	-0.021733905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81023	32.33350	-1.47672
y	4.36457	-5.40436	-1.03979
z	-8.41316	7.93604	-0.47713
μ [Debye]			4.74815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70054781	Eh
Final Single Point Energy	-1777.72228172
Nuclear Repulsion	2064.18771286	Eh
Dispersion correction	-0.021733905	Eh

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