pyrazoxyfen_CONF4_water

Title:	pyrazoxyfen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376653
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF4_water
Cl	0.433515	0.421345	-1.630947
Cl	5.622166	1.373892	-0.752758
O	-2.717169	-1.778703	1.189735
O	-0.070430	-0.185781	2.267085
O	-2.854976	-0.293586	-1.031469
N	-1.688667	-3.365536	-0.061920
N	-0.496958	-3.751476	-0.558819
C	-0.261443	-1.821463	0.583599
C	-1.599357	-2.234494	0.634159
C	0.365163	-2.832278	-0.205797
C	0.370167	-0.710020	1.254805
C	1.664188	-0.195064	0.708298
C	1.793189	-2.978977	-0.597300
C	-2.886032	-4.130217	-0.319272
C	-2.926468	-0.387704	1.333421
C	-2.842776	0.337041	0.004087
C	1.795457	0.335390	-0.570163
C	2.779103	-0.190493	1.540669
C	-2.747202	1.813107	0.027803
C	3.005788	0.829858	-1.028862
C	4.003775	0.278951	1.102267
C	4.102598	0.782856	-0.184915
C	-2.555224	2.494378	-1.176083
C	-2.824722	2.539100	1.217208
C	-2.431858	3.872066	-1.186779
C	-2.710276	3.919940	1.202107
C	-2.508851	4.587269	0.002572
H	1.958076	-3.974742	-1.005750
H	2.083280	-2.258257	-1.362180
H	2.465368	-2.845577	0.249405
H	-2.652305	-4.870839	-1.076758
H	-3.232323	-4.640802	0.577761
H	-3.678055	-3.484643	-0.692842
H	-3.940513	-0.278409	1.724227
H	-2.244804	0.031377	2.069934
H	2.695253	-0.587775	2.543773
H	3.087196	1.245002	-2.023932
H	4.863989	0.254239	1.756159
H	-2.494913	1.945580	-2.106057
H	-2.979402	2.044043	2.166483
H	-2.273598	4.391162	-2.122453
H	-2.772397	4.473060	2.129341
H	-2.409371	5.664573	-0.006586

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	C17	1.728449
Cl2	C22	1.726516
O3	C15	1.413977
O3	C9	1.328877
O4	C11	1.222155
O5	C16	1.212524
N6	N7	1.347601
N6	C9	1.331074
N6	C14	1.443832
N7	C10	1.308741
C8	C11	1.443868
C8	C9	1.401130
C8	C10	1.427420
C10	C13	1.487970
C11	C12	1.496108
C12	C18	1.391365
C12	C17	1.390351
C13	H30	1.089279
C13	H29	1.090244
C13	H28	1.088837
C14	H32	1.088707
C14	H33	1.087943
C14	H31	1.084866
C15	H34	1.092228
C15	H35	1.087541
C15	C16	1.516373
C16	C19	1.479347
C17	C20	1.385570
C18	C21	1.382894
C18	H36	1.082165
C19	C24	1.395622
C19	C23	1.396541
C20	C22	1.384719
C20	H37	1.081266
C21	C22	1.385830
C21	H38	1.080812
C23	C25	1.383242
C23	H39	1.081512
C24	H40	1.081726
C24	C26	1.385657
C25	C27	1.389964
C25	H41	1.081662
C26	C27	1.387366
C26	H42	1.081464
C27	H43	1.081926

Solvation input


CPCM Dielectric	-0.03825806Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2027.44379497	Eh
Nuclear Repulsion	2807.68891438	Eh
Electronic Energy	-4835.13270935	Eh
One Electron Energy	-8363.94414838	Eh
Two Electron Energy	3528.81143903	Eh
Potential Energy	-4048.94962951	Eh
Kinetic Energy	2021.50583454	Eh
Virial Ratio	2.00293739
Dispersion correction	-0.026398001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19325	18.66002	-0.53323
y	-5.21678	6.27696	1.06018
z	5.85986	-4.98715	0.87271
μ [Debye]			3.74426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44379497	Eh
Final Single Point Energy	-2027.47019297
CPCM Dielectric	-0.03825806	Eh
Nuclear Repulsion	2807.68891438	Eh
Dispersion correction	-0.026398001	Eh

Report data

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