OXICONAZOLE_Z_6

Title:	OXICONAZOLE_Z_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285852
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H14Cl4N3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
OXICONAZOLE_Z_6
Cl	-2.772179	-0.208334	2.485129
Cl	0.532994	-2.274667	1.869785
Cl	-5.719033	-1.144899	-1.833885
Cl	3.962876	-2.804382	-2.197317
O	0.889621	1.418415	1.978299
N	0.910240	2.723600	-0.573199
N	-0.160151	0.809097	1.401837
N	2.575164	2.203265	-1.925940
C	-0.409437	2.748051	0.002827
C	-0.864398	1.397939	0.504451
C	-2.083361	0.765842	0.003786
C	-2.971112	0.000121	0.780656
C	-2.381131	0.927682	-1.355925
C	1.944745	3.579442	-0.269825
C	2.415562	-0.383471	1.273067
C	1.913526	0.457504	2.401506
C	1.353168	1.919543	-1.583385
C	-4.089218	-0.577619	0.212788
C	-3.480303	0.336931	-1.936271
C	2.955615	3.243406	-1.116277
C	-4.336251	-0.416540	-1.143496
C	1.863523	-1.622940	0.946428
C	3.466624	0.077882	0.487031
C	2.331751	-2.376877	-0.111711
C	3.951482	-0.650888	-0.581295
C	3.379760	-1.878948	-0.872987
H	-0.402155	3.425682	0.858559
H	-1.144679	3.131964	-0.701182
H	-1.721547	1.511552	-1.984322
H	1.855341	4.333857	0.493286
H	1.502351	-0.128993	3.222901
H	2.686603	1.115727	2.786109
H	0.743892	1.138963	-2.016338
H	-4.772006	-1.147303	0.826613
H	-3.681730	0.460780	-2.990575
H	3.931486	3.693380	-1.196172
H	3.906069	1.041861	0.711134
H	1.893312	-3.337163	-0.341811
H	4.755611	-0.266784	-1.191774
H	-0.387045	-0.124827	1.753559

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	C12	1.728657
Cl2	C22	1.745750
Cl3	C21	1.708575
Cl4	C26	1.717644
O5	C16	1.466573
O5	N7	1.343725
N6	C9	1.440122
N6	C14	1.376482
N6	C17	1.364979
N7	C10	1.283745
N7	H40	1.023427
N8	C20	1.371929
N8	C17	1.300429
C9	C10	1.510437
C9	H27	1.091565
C9	H28	1.087933
C10	C11	1.461534
C11	C12	1.406399
C11	C13	1.401311
C12	C18	1.380731
C13	C19	1.376215
C13	H29	1.082053
C14	C20	1.360610
C14	H30	1.076788
C15	C16	1.494207
C15	C22	1.395609
C15	C23	1.391198
C16	H31	1.089832
C16	H32	1.085737
C17	H33	1.080727
C18	C21	1.387976
C18	H34	1.080519
C19	C21	1.388833
C19	H35	1.080494
C20	H36	1.077582
C22	C24	1.381056
C23	C25	1.381128
C23	H37	1.082862
C24	C26	1.387731
C24	H38	1.080428
C25	C26	1.385670
C25	H39	1.080206

Total SCF energy

	Value	Units
Total Energy	-2774.41619048	Eh
Nuclear Repulsion	2959.74820975	Eh
Electronic Energy	-5734.16440023	Eh
One Electron Energy	-9673.07935657	Eh
Two Electron Energy	3938.91495634	Eh
Potential Energy	-5541.32239632	Eh
Kinetic Energy	2766.90620583	Eh
Virial Ratio	2.00271422
Dispersion correction	-0.026748397	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.21073	-15.34464	-1.13391
y	22.96822	-21.35699	1.61123
z	-0.18934	1.46832	1.27898
μ [Debye]			5.97057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2774.41619048	Eh
Final Single Point Energy	-2774.44742167
Nuclear Repulsion	2959.74820975	Eh
Zero point vibrational energy	0.29470749	Eh
Dispersion correction	-0.026748397	Eh


Total enthalpy	-2774.12883726	Eh
Final Gibbs free energy	-2774.20401675	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License