pyrazoxyfen_CONF241_water

Title:	pyrazoxyfen_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376660
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_CONF241_water
Cl	1.540144	-0.990035	-2.522232
Cl	4.492787	2.799069	-0.170662
O	-0.634430	0.050601	-0.165502
O	2.048194	-3.337652	0.590704
O	-1.790375	0.966120	2.940915
N	-2.063749	-1.759740	-0.428328
N	-2.064379	-3.107046	-0.413372
C	0.003547	-2.344498	0.032237
C	-0.856296	-1.263082	-0.164033
C	-0.838961	-3.477623	-0.129759
C	1.427335	-2.338361	0.263002
C	2.174467	-1.048637	0.113117
C	-0.479650	-4.915123	-0.044486
C	-3.294601	-1.042127	-0.671212
C	-0.355238	0.672399	1.090989
C	-1.616491	1.189880	1.760876
C	2.274968	-0.360189	-1.089525
C	2.836076	-0.534717	1.223841
C	-2.591150	1.973657	0.971309
C	2.990909	0.821075	-1.190695
C	3.543873	0.652336	1.156309
C	3.610408	1.318924	-0.056351
C	-2.221849	2.657900	-0.186604
C	-3.909811	2.049213	1.422698
C	-3.158209	3.414407	-0.874532
C	-4.846346	2.786949	0.720726
C	-4.470447	3.474521	-0.426703
H	0.331971	-5.165032	-0.727470
H	-0.151319	-5.184221	0.959102
H	-1.338876	-5.533297	-0.297346
H	-3.085793	-0.077815	-1.123540
H	-3.900247	-1.625524	-1.358522
H	-3.847834	-0.895115	0.254568
H	0.139412	-0.015019	1.777938
H	0.325243	1.502614	0.888849
H	2.773226	-1.058342	2.168795
H	3.068610	1.337381	-2.137267
H	4.034458	1.046186	2.035196
H	-1.202860	2.632421	-0.548897
H	-4.208724	1.515685	2.315170
H	-2.862594	3.956700	-1.762179
H	-5.869680	2.829162	1.068082
H	-5.201094	4.058617	-0.970554

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	1.728965
Cl2	C22	1.726988
O3	C15	1.429458
O3	C9	1.332287
O4	C11	1.221244
O5	C16	1.213588
N6	N7	1.347389
N6	C14	1.445323
N6	C9	1.332090
N7	C10	1.311264
C8	C10	1.421279
C8	C11	1.442381
C8	C9	1.395461
C10	C13	1.484177
C11	C12	1.498019
C12	C17	1.389392
C12	C18	1.391240
C13	H28	1.089794
C13	H29	1.089681
C13	H30	1.088277
C14	H31	1.085403
C14	H32	1.086073
C14	H33	1.088461
C15	H35	1.092324
C15	H34	1.090468
C15	C16	1.518978
C16	C19	1.479082
C17	C20	1.384988
C18	H36	1.082160
C18	C21	1.383702
C19	C23	1.394752
C19	C24	1.395825
C20	H37	1.081022
C20	C22	1.385052
C21	H38	1.080849
C21	C22	1.385392
C23	C25	1.386477
C23	H39	1.081778
C24	H40	1.081900
C24	C26	1.383516
C25	H41	1.081382
C25	C27	1.387852
C26	H42	1.081504
C26	C27	1.389478
C27	H43	1.082029

Solvation input


CPCM Dielectric	-0.04396578Eh
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	-2027.44183615	Eh
Nuclear Repulsion	2785.39051385	Eh
Electronic Energy	-4812.83235000	Eh
One Electron Energy	-8316.59238857	Eh
Two Electron Energy	3503.76003857	Eh
Potential Energy	-4048.94184792	Eh
Kinetic Energy	2021.50001177	Eh
Virial Ratio	2.00293931
Dispersion correction	-0.026771815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.17493	26.66439	-1.51054
y	-3.19786	5.92584	2.72798
z	6.15938	-6.96458	-0.80521
μ [Debye]			8.18599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44183615	Eh
Final Single Point Energy	-2027.46860796
CPCM Dielectric	-0.04396578	Eh
Nuclear Repulsion	2785.39051385	Eh
Dispersion correction	-0.026771815	Eh

Report data

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