oxpoconazole_CONF150_water

Title:	oxpoconazole_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435703
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_CONF150_water
Cl	-5.973510	1.912540	-2.028019
O	2.825317	1.646271	0.073829
O	1.846467	-1.657203	2.348659
N	2.327325	-0.521052	0.444017
N	1.690969	-2.779535	0.382722
N	1.853847	-4.885082	-0.236909
C	2.514823	0.782632	1.141727
C	2.782029	-0.432293	-0.968728
C	3.537018	0.896315	-0.881161
C	1.240383	1.295539	1.807105
C	3.677942	0.740162	2.129466
C	3.737887	-1.537806	-1.394728
C	1.627999	-0.298627	-1.957063
C	0.006758	1.318753	0.916982
C	1.965749	-1.599414	1.140498
C	-1.214205	1.865706	1.657966
C	-2.424883	1.892500	0.770726
C	0.589035	-3.038322	-0.395610
C	2.405688	-3.931326	0.457436
C	-3.238577	0.769901	0.639154
C	-2.731378	3.019142	0.012289
C	0.714731	-4.340272	-0.768093
C	-4.329359	0.765197	-0.217505
C	-3.817851	3.035564	-0.850090
C	-4.609351	1.903446	-0.956823
H	4.579700	0.740020	-0.579378
H	3.535839	1.432658	-1.829188
H	1.456819	2.308457	2.159243
H	1.042048	0.705385	2.702282
H	3.466278	0.100537	2.981698
H	3.860881	1.746765	2.506254
H	4.596089	0.382825	1.661643
H	4.469531	-1.764970	-0.618911
H	4.286392	-1.197572	-2.274550
H	3.228520	-2.456631	-1.679203
H	0.966218	0.527786	-1.702000
H	2.031830	-0.108158	-2.951658
H	1.033815	-1.206422	-2.024795
H	0.188225	1.932401	0.031752
H	-0.226275	0.312279	0.557659
H	-0.997947	2.873165	2.021580
H	-1.411169	1.248003	2.537793
H	-0.188188	-2.313898	-0.569102
H	3.326279	-4.001563	1.014971
H	-3.023633	-0.121022	1.217011
H	-2.115019	3.906184	0.094424
H	0.039856	-4.914285	-1.382070
H	-4.951898	-0.115049	-0.303092
H	-4.042047	3.922121	-1.427539

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	1.734495
O2	C7	1.408078
O2	C9	1.407465
O3	C15	1.215410
N4	C15	1.333674
N4	C8	1.486769
N4	C7	1.490485
N5	C15	1.429131
N5	C19	1.357582
N5	C18	1.373692
N6	C19	1.302419
N6	C22	1.369876
C7	C10	1.526433
C7	C11	1.526525
C8	C13	1.525273
C8	C12	1.522268
C8	C9	1.530645
C9	H27	1.089229
C9	H26	1.096671
C10	H28	1.094006
C10	C14	1.521410
C10	H29	1.090395
C11	H31	1.090269
C11	H32	1.090661
C11	H30	1.086380
C12	H34	1.091194
C12	H33	1.090320
C12	H35	1.088403
C13	H37	1.090219
C13	H36	1.089022
C13	H38	1.087076
C14	H39	1.092303
C14	C16	1.529368
C14	H40	1.093804
C16	H42	1.092908
C16	H41	1.092683
C16	C17	1.501217
C17	C21	1.392296
C17	C20	1.392709
C18	C22	1.360006
C18	H43	1.076552
C19	H44	1.078548
C20	H45	1.083450
C20	C23	1.386972
C21	C24	1.387224
C21	H46	1.083277
C22	H47	1.077922
C23	H48	1.081533
C23	C25	1.385856
C24	H49	1.081524
C24	C25	1.385480

Solvation input


CPCM Dielectric	-0.03727616Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51296275	Eh
Nuclear Repulsion	2393.55134943	Eh
Electronic Energy	-3907.06431218	Eh
One Electron Energy	-6823.76613165	Eh
Two Electron Energy	2916.70181947	Eh
Potential Energy	-3021.68677830	Eh
Kinetic Energy	1508.17381555	Eh
Virial Ratio	2.00354014
Dispersion correction	-0.028735698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.72744	-30.14652	1.58091
y	1.41983	0.51707	1.93690
z	4.49716	-5.28674	-0.78958
μ [Debye]			6.66430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51296275	Eh
Final Single Point Energy	-1513.54169845
CPCM Dielectric	-0.03727616	Eh
Nuclear Repulsion	2393.55134943	Eh
Dispersion correction	-0.028735698	Eh

Report data

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