oxpoconazole_CONF192_water

Title:	oxpoconazole_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211918
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_CONF192_water
Cl	-5.030394	1.482067	-2.356908
O	2.042114	1.561792	-0.331015
O	1.881176	-1.581105	2.358105
N	1.928219	-0.605862	0.305899
N	1.777241	-2.929749	0.537046
N	0.886732	-4.687805	-0.442826
C	1.842119	0.790483	0.831976
C	2.276597	-0.593267	-1.140662
C	2.856861	0.817414	-1.204795
C	0.434670	1.072104	1.350258
C	2.935430	1.110649	1.848151
C	3.334894	-1.602598	-1.559148
C	1.045737	-0.683950	-2.038722
C	0.187055	2.523119	1.743134
C	1.874979	-1.642624	1.143980
C	-1.265976	2.763287	2.166522
C	-2.244654	2.462765	1.066301
C	2.663055	-3.962426	0.721256
C	0.722940	-3.427001	-0.159704
C	-3.039723	1.321178	1.095137
C	-2.338583	3.299660	-0.044073
C	2.103457	-5.027694	0.088919
C	-3.900546	1.011415	0.051103
C	-3.191082	3.009076	-1.097458
C	-3.965259	1.860208	-1.040573
H	3.908099	0.825326	-0.889696
H	2.796085	1.248375	-2.203518
H	0.235298	0.430205	2.210827
H	-0.271491	0.779362	0.568725
H	3.008782	2.192420	1.959314
H	3.910612	0.745790	1.524187
H	2.726426	0.690769	2.827581
H	2.937343	-2.602152	-1.723392
H	4.153734	-1.662761	-0.841830
H	3.757478	-1.274287	-2.510293
H	0.591312	-1.672066	-2.020063
H	0.283618	0.044857	-1.763367
H	1.336825	-0.487447	-3.071161
H	0.834645	2.809015	2.574942
H	0.431133	3.190415	0.912997
H	-1.369183	3.805458	2.477342
H	-1.496395	2.151671	3.042048
H	3.596759	-3.836504	1.242889
H	-0.154988	-2.839704	-0.374760
H	-2.988883	0.652205	1.945690
H	-1.734874	4.198074	-0.094736
H	2.510364	-6.020904	-0.011196
H	-4.507234	0.117013	0.092983
H	-3.248957	3.671459	-1.950487

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	1.735005
O2	C7	1.409774
O2	C9	1.407623
O3	C15	1.215698
N4	C7	1.494640
N4	C8	1.487973
N4	C15	1.334200
N5	C15	1.426398
N5	C18	1.372961
N5	C19	1.358039
N6	C22	1.370656
N6	C19	1.302541
C7	C11	1.526580
C7	C10	1.526054
C8	C9	1.526709
C8	C13	1.526352
C8	C12	1.521142
C9	H26	1.097475
C9	H27	1.089435
C10	C14	1.523519
C10	H29	1.093231
C10	H28	1.091954
C11	H31	1.090438
C11	H30	1.089939
C11	H32	1.085940
C12	H35	1.091349
C12	H34	1.090259
C12	H33	1.088178
C13	H38	1.090539
C13	H37	1.089865
C13	H36	1.087761
C14	C16	1.532396
C14	H40	1.092696
C14	H39	1.092252
C16	C17	1.502867
C16	H42	1.092572
C16	H41	1.092420
C17	C21	1.393609
C17	C20	1.391469
C18	C22	1.359337
C18	H43	1.076922
C19	H44	1.077926
C20	C23	1.388156
C20	H45	1.083305
C21	C24	1.385934
C21	H46	1.083595
C22	H47	1.077990
C23	C25	1.384339
C23	H48	1.081563
C24	C25	1.386537
C24	H49	1.081554

Solvation input


CPCM Dielectric	-0.03687328Eh
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	-1513.51125162	Eh
Nuclear Repulsion	2418.64937774	Eh
Electronic Energy	-3932.16062937	Eh
One Electron Energy	-6874.41953383	Eh
Two Electron Energy	2942.25890446	Eh
Potential Energy	-3021.67665502	Eh
Kinetic Energy	1508.16540340	Eh
Virial Ratio	2.00354460
Dispersion correction	-0.028692019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.87515	-24.89788	1.97727
y	4.35442	-2.53483	1.81959
z	6.62386	-7.03972	-0.41586
μ [Debye]			6.91137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51125162	Eh
Final Single Point Energy	-1513.53994364
CPCM Dielectric	-0.03687328	Eh
Nuclear Repulsion	2418.64937774	Eh
Dispersion correction	-0.028692019	Eh

Report data

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