oxpoconazole_CONF227_octanol

Title:	oxpoconazole_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435785
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF227_octanol
Cl	-4.571556	1.740714	-2.780167
O	2.623176	1.354635	0.752597
O	2.524733	-2.593374	-1.289309
N	2.176106	-0.631006	-0.208572
N	1.202695	-2.628386	0.560960
N	0.607321	-4.171248	2.012068
C	1.901577	0.179694	1.021769
C	2.838345	0.202173	-1.239347
C	2.578054	1.579566	-0.633862
C	0.403902	0.479401	1.161390
C	2.496502	-0.419323	2.285191
C	4.338034	-0.074208	-1.311749
C	2.184001	0.093409	-2.608348
C	0.076851	1.668576	2.056564
C	2.035962	-1.947267	-0.387845
C	-1.425278	1.749482	2.355341
C	-2.260448	1.762877	1.106021
C	-0.172041	-2.648758	0.565297
C	1.614510	-3.588629	1.430284
C	-2.935451	0.622391	0.680384
C	-2.325980	2.900686	0.305006
C	-0.513899	-3.601004	1.474472
C	-3.648778	0.604174	-0.509623
C	-3.034863	2.904464	-0.886254
C	-3.688938	1.749498	-1.286832
H	3.342418	2.307740	-0.901215
H	1.605571	1.977368	-0.950986
H	-0.089269	-0.407511	1.560830
H	-0.028288	0.646395	0.171814
H	2.547683	0.346662	3.058936
H	3.509879	-0.781783	2.112763
H	1.894283	-1.232046	2.682900
H	4.545199	-1.086518	-1.652225
H	4.819925	0.066910	-0.343446
H	4.803851	0.613275	-2.019022
H	2.430510	-0.834446	-3.118181
H	1.098401	0.173717	-2.538987
H	2.534972	0.914753	-3.234941
H	0.606870	1.598318	3.009495
H	0.404774	2.598103	1.585996
H	-1.620162	2.648175	2.945136
H	-1.713420	0.898177	2.976978
H	-0.764928	-2.020427	-0.077499
H	2.659629	-3.792245	1.605496
H	-2.907029	-0.276309	1.285198
H	-1.815968	3.806606	0.611067
H	-1.506850	-3.906227	1.764994
H	-4.163177	-0.294636	-0.822126
H	-3.075564	3.799165	-1.492871

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	1.734688
O2	C9	1.405311
O2	C7	1.404865
O3	C15	1.212018
N4	C15	1.335785
N4	C7	1.498779
N4	C8	1.481636
N5	C19	1.359184
N5	C15	1.434743
N5	C18	1.374894
N6	C19	1.300902
N6	C22	1.367963
C7	C11	1.519537
C7	C10	1.533737
C8	C13	1.521236
C8	C9	1.526950
C8	C12	1.526662
C9	H27	1.097514
C9	H26	1.089021
C10	H28	1.090588
C10	H29	1.092674
C10	C14	1.523954
C11	H31	1.089973
C11	H32	1.086903
C11	H30	1.089970
C12	H34	1.090754
C12	H33	1.087940
C12	H35	1.090804
C13	H38	1.091057
C13	H37	1.090774
C13	H36	1.087019
C14	H39	1.092673
C14	C16	1.533690
C14	H40	1.092240
C16	H41	1.092468
C16	C17	1.502827
C16	H42	1.092785
C17	C21	1.393029
C17	C20	1.391943
C18	H43	1.076802
C18	C22	1.360235
C19	H44	1.079089
C20	C23	1.387546
C20	H45	1.083637
C21	H46	1.083733
C21	C24	1.386229
C22	H47	1.078664
C23	H48	1.081723
C23	C25	1.384714
C24	H49	1.081726
C24	C25	1.386443

Solvation input


CPCM Dielectric	-0.03068468Eh
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	-1513.51984848	Eh
Nuclear Repulsion	2453.16698153	Eh
Electronic Energy	-3966.68683001	Eh
One Electron Energy	-6942.71856208	Eh
Two Electron Energy	2976.03173208	Eh
Potential Energy	-3021.69294819	Eh
Kinetic Energy	1508.17309971	Eh
Virial Ratio	2.00354518
Dispersion correction	-0.030070988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11612	-23.65345	0.46268
y	5.10506	-2.46400	2.64106
z	11.37535	-10.95133	0.42402
μ [Debye]			6.89997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51984848	Eh
Final Single Point Energy	-1513.54991946
CPCM Dielectric	-0.03068468	Eh
Nuclear Repulsion	2453.16698153	Eh
Dispersion correction	-0.030070988	Eh

Report data

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