OXICONAZOLE_Z_1

Title:	OXICONAZOLE_Z_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285856
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_1
Cl	-3.830541	-1.717329	2.000202
Cl	1.642637	1.052579	-1.860934
Cl	-6.945511	0.727908	-1.600067
Cl	6.692898	0.997037	-0.092266
O	0.587142	-1.376491	0.008839
N	-0.095680	0.919183	1.604994
N	-0.674999	-1.220479	-0.492610
N	1.679816	2.117027	1.504509
C	-0.997855	-0.236289	1.716020
C	-1.463196	-0.671516	0.342304
C	-2.830605	-0.353163	-0.124963
C	-3.972240	-0.746475	0.571840
C	-3.000235	0.366789	-1.305470
C	-0.491331	2.208365	1.315142
C	2.797050	-1.170806	-0.801887
C	1.490306	-1.883423	-0.984904
C	1.222551	0.887698	1.704792
C	-5.239861	-0.418793	0.126836
C	-4.257611	0.702709	-1.770030
C	0.627145	2.964040	1.250917
C	-5.372221	0.311931	-1.043579
C	2.958215	0.169267	-1.153468
C	3.885839	-1.818461	-0.230033
C	4.150229	0.840882	-0.946124
C	5.089743	-1.170683	-0.006373
C	5.211651	0.161538	-0.364387
H	-0.458214	-1.035656	2.218244
H	-1.834597	0.061735	2.340234
H	-2.121564	0.660922	-1.864767
H	-1.527291	2.467913	1.182885
H	1.054869	-1.703146	-1.966029
H	1.609396	-2.957018	-0.838008
H	1.818564	0.011813	1.893078
H	-6.112749	-0.741398	0.675895
H	-4.377971	1.261789	-2.687089
H	0.762238	4.012163	1.053788
H	3.787974	-2.861104	0.046586
H	4.260722	1.871602	-1.253594
H	5.926373	-1.692263	0.436700
H	2.655701	2.365148	1.501499

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	1.732875
Cl2	C22	1.735366
Cl3	C21	1.719871
Cl4	C26	1.722266
O5	C16	1.435343
O5	N7	1.367037
N6	C9	1.470157
N6	C14	1.379327
N6	C17	1.322378
N7	C10	1.272673
N8	C20	1.374720
N8	C17	1.326821
N8	H40	1.006938
C9	C10	1.514285
C9	H27	1.087395
C9	H28	1.085633
C10	C11	1.479694
C11	C12	1.394116
C11	C13	1.393091
C12	C18	1.382847
C13	C19	1.381902
C13	H29	1.082308
C14	C20	1.351354
C14	H30	1.076137
C15	C16	1.499633
C15	C22	1.394768
C15	C23	1.389941
C16	H32	1.090123
C16	H31	1.088445
C17	H33	1.076038
C18	C21	1.386127
C18	H34	1.080497
C19	C21	1.386648
C19	H35	1.080766
C20	H36	1.075022
C22	C24	1.383819
C23	C25	1.385289
C23	H37	1.083144
C24	C26	1.388000
C24	H38	1.081263
C25	C26	1.384864
C25	H39	1.080883

Total SCF energy

	Value	Units
Total Energy	-2774.45703994	Eh
Nuclear Repulsion	2808.06235395	Eh
Electronic Energy	-5582.51939390	Eh
One Electron Energy	-9372.37189820	Eh
Two Electron Energy	3789.85250430	Eh
Potential Energy	-5541.40493422	Eh
Kinetic Energy	2766.94789428	Eh
Virial Ratio	2.00271387
Dispersion correction	-0.025909784	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.50599	-7.75584	1.75015
y	-0.62323	2.14698	1.52375
z	5.32101	-3.25773	2.06328
μ [Debye]			7.89266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2774.45703994	Eh
Final Single Point Energy	-2774.48565681
Nuclear Repulsion	2808.06235395	Eh
Zero point vibrational energy	0.29541967	Eh
Dispersion correction	-0.025909784	Eh


Total enthalpy	-2774.16632983	Eh
Final Gibbs free energy	-2774.2412161	Eh

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