pyrazoxyfen_CONF152_octanol

Title:	pyrazoxyfen_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376747
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_CONF152_octanol
Cl	2.470078	-2.204804	-1.005118
Cl	3.176594	2.999002	-2.043710
O	-0.898963	-1.432026	-1.242576
O	1.333812	-1.286152	2.670955
O	-2.678625	-0.228892	0.454565
N	-1.658963	-3.221924	-0.078383
N	-1.497269	-3.931095	1.053628
C	-0.109848	-2.153203	1.053554
C	-0.863468	-2.155386	-0.126384
C	-0.587456	-3.301838	1.752313
C	0.922964	-1.262824	1.522676
C	1.504348	-0.240923	0.596835
C	-0.170130	-3.827398	3.077886
C	-2.637167	-3.613768	-1.063925
C	-1.069508	-0.028263	-1.276336
C	-1.999708	0.515756	-0.215380
C	2.207538	-0.555356	-0.560047
C	1.379784	1.099915	0.949992
C	-2.021811	1.986264	-0.028601
C	2.738307	0.433203	-1.374113
C	1.883708	2.106885	0.146734
C	2.552755	1.758998	-1.016141
C	-1.455631	2.857990	-0.959740
C	-2.612391	2.505738	1.124000
C	-1.481161	4.225896	-0.740540
C	-2.620473	3.871622	1.348274
C	-2.057031	4.733657	0.415675
H	0.904744	-4.002536	3.124468
H	-0.419927	-3.136188	3.882982
H	-0.676382	-4.771668	3.274457
H	-3.172862	-4.473625	-0.673981
H	-3.348080	-2.809096	-1.244912
H	-2.163446	-3.892267	-2.003943
H	-0.108265	0.482051	-1.241912
H	-1.501238	0.189815	-2.257520
H	0.851524	1.364203	1.857171
H	3.286506	0.171723	-2.268915
H	1.752859	3.143361	0.424901
H	-0.996074	2.486559	-1.866669
H	-3.050728	1.840295	1.856347
H	-1.046011	4.894884	-1.471115
H	-3.065881	4.265800	2.252176
H	-2.065172	5.801604	0.591679

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	1.728495
Cl2	C22	1.727045
O3	C9	1.330562
O3	C15	1.414488
O4	C11	1.219789
O5	C16	1.210064
N6	N7	1.345555
N6	C14	1.442816
N6	C9	1.331398
N7	C10	1.308390
C8	C11	1.442065
C8	C9	1.400072
C8	C10	1.426792
C10	C13	1.485772
C11	C12	1.496486
C12	C17	1.389863
C12	C18	1.392150
C13	H28	1.090045
C13	H29	1.090114
C13	H30	1.089301
C14	H31	1.085532
C14	H33	1.088856
C14	H32	1.088876
C15	H35	1.093925
C15	C16	1.512236
C15	H34	1.088850
C16	C19	1.482487
C17	C20	1.386242
C18	C21	1.383167
C18	H36	1.082534
C19	C23	1.395524
C19	C24	1.395395
C20	H37	1.081464
C20	C22	1.385751
C21	H38	1.081102
C21	C22	1.385975
C23	H39	1.082439
C23	C25	1.385593
C24	H40	1.082260
C24	C26	1.384198
C25	C27	1.387905
C25	H41	1.081961
C26	C27	1.389357
C26	H42	1.082037
C27	H43	1.082384

Solvation input


CPCM Dielectric	-0.03688526Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2027.44907822	Eh
Nuclear Repulsion	2847.60630718	Eh
Electronic Energy	-4875.05538540	Eh
One Electron Energy	-8441.99521284	Eh
Two Electron Energy	3566.93982744	Eh
Potential Energy	-4048.94175881	Eh
Kinetic Energy	2021.49268059	Eh
Virial Ratio	2.00294653
Dispersion correction	-0.028246645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.36453	21.51904	-0.84549
y	0.61799	2.09943	2.71742
z	8.23581	-10.58674	-2.35093
μ [Debye]			9.38267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44907822	Eh
Final Single Point Energy	-2027.47732487
CPCM Dielectric	-0.03688526	Eh
Nuclear Repulsion	2847.60630718	Eh
Dispersion correction	-0.028246645	Eh

Report data

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