ECONAZOLE_R_4

Title:	ECONAZOLE_R_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286004
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H16Cl3N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
ECONAZOLE_R_4
Cl	-1.956666	-2.411791	1.588292
Cl	-6.292420	0.052460	-0.350736
Cl	6.384832	-0.180825	0.931029
O	0.240845	-0.102262	-1.501664
N	0.059742	1.433333	0.908823
N	0.260224	3.519754	0.452770
C	-0.309563	-0.670599	-0.341845
C	0.303175	-0.006762	0.906352
C	-1.816863	-0.520464	-0.364412
C	1.269816	-0.856752	-2.145857
C	-2.637887	-1.246211	0.495956
C	-2.427345	0.377021	-1.232829
C	2.590673	-0.737759	-1.434809
C	-1.042185	2.071565	1.436713
C	0.829770	2.328115	0.312048
C	-4.012269	-1.080024	0.508243
C	-3.798348	0.562626	-1.238670
C	-4.585016	-0.165948	-0.360808
C	-0.915363	3.387331	1.154738
C	3.349927	0.422147	-1.570388
C	3.049161	-1.737691	-0.586517
C	4.518079	0.600172	-0.849350
C	4.217365	-1.575636	0.143802
C	4.939375	-0.399647	0.018260
H	-0.058106	-1.733724	-0.273447
H	-0.121877	-0.420763	1.817356
H	1.379478	-0.162501	0.922281
H	0.960358	-1.902195	-2.227368
H	1.331827	-0.443557	-3.151390
H	-1.808863	0.925467	-1.929495
H	-1.813619	1.534252	1.959766
H	1.757782	2.111350	-0.191594
H	-4.627029	-1.662651	1.179366
H	-4.258478	1.259473	-1.925133
H	-1.546855	4.225170	1.389373
H	3.033569	1.189632	-2.269214
H	2.492817	-2.663391	-0.491512
H	5.115059	1.494499	-0.967540
H	4.571154	-2.357167	0.802139
H	0.644547	4.382745	0.105764

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.736616
Cl2	C18	1.721346
Cl3	C24	1.723478
O4	C10	1.429343
O4	C7	1.403972
N5	C8	1.460527
N5	C14	1.378496
N5	C15	1.322769
N6	C19	1.375609
N6	C15	1.328228
N6	H40	1.006415
C7	C8	1.540819
C7	C9	1.514927
C7	H25	1.094597
C8	H27	1.087629
C8	H26	1.087196
C9	C11	1.393206
C9	C12	1.390078
C10	C13	1.504796
C10	H28	1.093325
C10	H29	1.088886
C11	C16	1.384448
C12	C17	1.383522
C12	H30	1.081044
C13	C20	1.392921
C13	C21	1.389127
C14	C19	1.351604
C14	H31	1.075825
C15	H32	1.077891
C16	C18	1.385216
C16	H33	1.080643
C17	C18	1.385752
C17	H34	1.080993
C19	H35	1.075086
C20	C22	1.384257
C20	H36	1.085114
C21	C23	1.387202
C21	H37	1.084189
C22	C24	1.389200
C22	H38	1.081746
C23	C24	1.385644
C23	H39	1.081372

Total SCF energy

	Value	Units
Total Energy	-2260.75055595	Eh
Nuclear Repulsion	2424.21245804	Eh
Electronic Energy	-4684.96301399	Eh
One Electron Energy	-7899.45246690	Eh
Two Electron Energy	3214.48945291	Eh
Potential Energy	-4514.86601463	Eh
Kinetic Energy	2254.11545868	Eh
Virial Ratio	2.00294355
Dispersion correction	-0.024438809	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.36332	-8.88164	0.48168
y	9.06946	-5.83067	3.23879
z	-7.98918	8.26674	0.27756
μ [Debye]			8.35275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2260.75055595	Eh
Final Single Point Energy	-2260.77852072
Nuclear Repulsion	2424.21245804	Eh
Zero point vibrational energy	0.31232363	Eh
Dispersion correction	-0.024438809	Eh


Total enthalpy	-2260.44431214	Eh
Final Gibbs free energy	-2260.51542797	Eh

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