pyrazoxyfen_CONF17_water

Title:	pyrazoxyfen_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376682
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_CONF17_water
Cl	0.349656	0.593903	-1.440742
Cl	5.587573	1.437344	-0.774546
O	-2.645559	-1.822459	1.272558
O	0.046021	-0.411307	2.391587
O	-2.996280	-0.353838	-0.945957
N	-1.699808	-3.332515	-0.144526
N	-0.535944	-3.689919	-0.720034
C	-0.226864	-1.860778	0.560043
C	-1.564451	-2.260969	0.633663
C	0.353839	-2.810546	-0.331905
C	0.439737	-0.820260	1.309501
C	1.705492	-0.251772	0.752930
C	1.765042	-2.941920	-0.784258
C	-2.922077	-4.051709	-0.416502
C	-2.850724	-0.428519	1.413185
C	-2.851149	0.283591	0.075827
C	1.770186	0.395997	-0.475871
C	2.864429	-0.329557	1.518453
C	-2.723870	1.757788	0.064116
C	2.956912	0.927198	-0.953552
C	4.066755	0.176551	1.058377
C	4.098535	0.797875	-0.180040
C	-2.169580	2.467093	1.130256
C	-3.135293	2.452073	-1.076891
C	-2.031899	3.844952	1.055369
C	-3.007225	3.827579	-1.143014
C	-2.451494	4.526465	-0.077353
H	2.463694	-2.917580	0.051585
H	1.895658	-3.889643	-1.304272
H	2.051550	-2.146063	-1.472340
H	-3.702161	-3.368366	-0.746023
H	-2.722441	-4.763016	-1.210977
H	-3.267188	-4.593739	0.462034
H	-3.848765	-0.313906	1.843966
H	-2.148017	-0.002864	2.124822
H	2.832358	-0.818571	2.483308
H	2.987150	1.434498	-1.907913
H	4.961598	0.089213	1.658345
H	-1.815684	1.962630	2.018126
H	-3.568268	1.915197	-1.910447
H	-1.590426	4.384203	1.882519
H	-3.337612	4.357776	-2.026169
H	-2.344529	5.601829	-0.132242

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	1.728597
Cl2	C22	1.726150
O3	C15	1.415958
O3	C9	1.330140
O4	C11	1.221951
O5	C16	1.213022
N6	C14	1.444006
N6	N7	1.346672
N6	C9	1.331206
N7	C10	1.309830
C8	C11	1.445241
C8	C9	1.398110
C8	C10	1.426480
C10	C13	1.487742
C11	C12	1.495020
C12	C18	1.391119
C12	C17	1.390590
C13	H28	1.089652
C13	H30	1.090382
C13	H29	1.088877
C14	H33	1.088450
C14	H32	1.084898
C14	H31	1.088151
C15	C16	1.515133
C15	H34	1.093066
C15	H35	1.086925
C16	C19	1.479728
C17	C20	1.385161
C18	C21	1.383258
C18	H36	1.082178
C19	C23	1.395351
C19	C24	1.397568
C20	C22	1.385045
C20	H37	1.081237
C21	C22	1.385904
C21	H38	1.080895
C23	C25	1.386744
C23	H39	1.080758
C24	C26	1.383037
C24	H40	1.081905
C25	H41	1.081604
C25	C27	1.386932
C26	C27	1.390292
C26	H42	1.081770
C27	H43	1.082064

Solvation input


CPCM Dielectric	-0.03760747Eh
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	-2027.44332682	Eh
Nuclear Repulsion	2814.30878846	Eh
Electronic Energy	-4841.75211528	Eh
One Electron Energy	-8376.98528532	Eh
Two Electron Energy	3535.23317004	Eh
Potential Energy	-4048.94051013	Eh
Kinetic Energy	2021.49718332	Eh
Virial Ratio	2.00294146
Dispersion correction	-0.026868543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75413	18.41964	-0.33449
y	-5.60937	6.76490	1.15552
z	4.57888	-3.86264	0.71624
μ [Debye]			3.55862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44332682	Eh
Final Single Point Energy	-2027.47019536
CPCM Dielectric	-0.03760747	Eh
Nuclear Repulsion	2814.30878846	Eh
Dispersion correction	-0.026868543	Eh

Report data

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