oxpoconazole_CONF104_octanol

Title:	oxpoconazole_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212212
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF104_octanol
Cl	-6.000466	1.734940	-1.876933
O	2.877923	1.695508	0.032666
O	1.984465	-1.653085	2.275664
N	2.364637	-0.468571	0.376133
N	1.664248	-2.706153	0.291442
N	0.386428	-4.092141	-0.845030
C	2.577999	0.822143	1.092227
C	2.834552	-0.370279	-1.032644
C	3.590928	0.958247	-0.926795
C	1.317020	1.332162	1.784929
C	3.754488	0.762320	2.064641
C	3.790759	-1.479757	-1.446346
C	1.698618	-0.225038	-2.040255
C	0.075494	1.396905	0.907988
C	2.028073	-1.562567	1.066942
C	-1.146093	1.893849	1.683377
C	-2.380977	1.873777	0.828722
C	2.245579	-3.945989	0.398591
C	0.534851	-2.861451	-0.451918
C	-3.122072	0.703132	0.682208
C	-2.784682	2.998817	0.115610
C	1.456037	-4.776544	-0.333550
C	-4.233092	0.649324	-0.145387
C	-3.893953	2.966560	-0.717426
C	-4.610141	1.787301	-0.841062
H	4.633750	0.797628	-0.624775
H	3.595576	1.507816	-1.868033
H	1.550069	2.330106	2.169405
H	1.119945	0.714277	2.662318
H	4.653335	0.356429	1.598137
H	3.533896	0.158137	2.940121
H	3.981515	1.773303	2.405840
H	4.333006	-1.159260	-2.337999
H	3.284085	-2.408092	-1.704340
H	4.530264	-1.689051	-0.672168
H	2.117877	0.011698	-3.019274
H	1.124527	-1.140724	-2.160630
H	1.013549	0.578262	-1.769939
H	0.245976	2.052520	0.050836
H	-0.153250	0.407846	0.501532
H	-0.961271	2.906523	2.050667
H	-1.296446	1.263666	2.564133
H	3.158251	-4.110925	0.946157
H	-0.153227	-2.050898	-0.634063
H	-2.833230	-0.188645	1.226286
H	-2.228295	3.923928	0.208928
H	1.599682	-5.829649	-0.517813
H	-4.796458	-0.269174	-0.241920
H	-4.193273	3.853251	-1.259987

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	C25	1.734582
O2	C7	1.405486
O2	C9	1.404456
O3	C15	1.212891
N4	C7	1.491394
N4	C8	1.488333
N4	C15	1.336907
N5	C15	1.428831
N5	C18	1.373543
N5	C19	1.360970
N6	C22	1.368971
N6	C19	1.300448
C7	C11	1.527512
C7	C10	1.526441
C8	C9	1.532413
C8	C13	1.525359
C8	C12	1.521980
C9	H26	1.097494
C9	H27	1.089943
C10	C14	1.521382
C10	H28	1.094544
C10	H29	1.091069
C11	H30	1.091008
C11	H32	1.090892
C11	H31	1.086353
C12	H33	1.091694
C12	H35	1.090882
C12	H34	1.088616
C13	H36	1.091009
C13	H38	1.089808
C13	H37	1.087452
C14	C16	1.529855
C14	H40	1.093512
C14	H39	1.092522
C16	C17	1.501924
C16	H42	1.093374
C16	H41	1.092964
C17	C20	1.393233
C17	C21	1.391841
C18	C22	1.359863
C18	H43	1.077034
C19	H44	1.078714
C20	C23	1.386425
C20	H45	1.083844
C21	C24	1.387614
C21	H46	1.083561
C22	H47	1.078711
C23	C25	1.386045
C23	H48	1.081822
C24	C25	1.385230
C24	H49	1.081751

Solvation input


CPCM Dielectric	-0.03055550Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52316996	Eh
Nuclear Repulsion	2397.17318301	Eh
Electronic Energy	-3910.69635297	Eh
One Electron Energy	-6831.27910157	Eh
Two Electron Energy	2920.58274859	Eh
Potential Energy	-3021.68094914	Eh
Kinetic Energy	1508.15777918	Eh
Virial Ratio	2.00355758
Dispersion correction	-0.028732423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.29761	-31.70303	2.59458
y	1.22615	0.12141	1.34757
z	4.74953	-5.06866	-0.31913
μ [Debye]			7.47548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52316996	Eh
Final Single Point Energy	-1513.55190239
CPCM Dielectric	-0.0305555	Eh
Nuclear Repulsion	2397.17318301	Eh
Dispersion correction	-0.028732423	Eh

Report data

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