pyrazoxyfen_CONF130_gas

Title:	pyrazoxyfen_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376802
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_CONF130_gas
Cl	0.505757	-0.332951	-2.344521
Cl	2.389917	3.839356	0.407963
O	-1.444884	-0.932432	0.132401
O	2.518621	-2.730527	0.248140
O	-0.848815	1.057973	2.928720
N	-1.913142	-3.160342	-0.401179
N	-1.291210	-4.327828	-0.626465
C	0.224053	-2.730380	-0.154744
C	-1.046282	-2.181629	-0.116125
C	-0.009239	-4.095900	-0.475254
C	1.506390	-2.088753	0.068695
C	1.595291	-0.589621	0.133389
C	0.987205	-5.182293	-0.658353
C	-3.347858	-3.093601	-0.480822
C	-1.655394	-0.598263	1.499971
C	-1.276253	0.842245	1.820098
C	1.220697	0.271637	-0.893596
C	2.212533	-0.036812	1.251810
C	-1.485109	1.941603	0.843509
C	1.454614	1.635501	-0.816160
C	2.437140	1.322490	1.362982
C	2.067845	2.147078	0.313683
C	-0.941279	3.186325	1.163753
C	-2.204830	1.804299	-0.343054
C	-1.093577	4.262815	0.310700
C	-2.365357	2.887977	-1.191607
C	-1.805818	4.115411	-0.871497
H	1.531639	-5.377326	0.264574
H	0.484405	-6.095482	-0.970013
H	1.730085	-4.915364	-1.409202
H	-3.678017	-3.577791	-1.396923
H	-3.807804	-3.597925	0.368649
H	-3.666666	-2.054716	-0.497549
H	-2.712626	-0.741914	1.759644
H	-1.063661	-1.241943	2.154883
H	2.528936	-0.692054	2.052341
H	1.164379	2.286027	-1.628562
H	2.907524	1.732168	2.245147
H	-0.385933	3.300666	2.084387
H	-2.646986	0.861076	-0.623470
H	-0.650729	5.216049	0.564602
H	-2.925862	2.770227	-2.109283
H	-1.924789	4.956464	-1.542083

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	1.726803
Cl2	C22	1.725232
O3	C15	1.423457
O3	C9	1.334594
O4	C11	1.211894
O5	C16	1.207595
N6	C9	1.338126
N6	C14	1.438474
N6	N7	1.341856
N7	C10	1.311528
C8	C11	1.451206
C8	C10	1.421899
C8	C9	1.384330
C10	C13	1.485488
C11	C12	1.503158
C12	C17	1.391684
C12	C18	1.391923
C13	H29	1.088051
C13	H30	1.089448
C13	H28	1.089147
C14	H33	1.086830
C14	H31	1.087514
C14	H32	1.089722
C15	C16	1.523579
C15	H34	1.098092
C15	H35	1.092420
C16	C19	1.485239
C17	C20	1.385943
C18	C21	1.382212
C18	H36	1.081805
C19	C24	1.394555
C19	C23	1.395579
C20	C22	1.383585
C20	H37	1.080471
C21	H38	1.080422
C21	C22	1.384685
C23	C25	1.381928
C23	H39	1.081226
C24	C26	1.385702
C24	H40	1.078798
C25	C27	1.388022
C25	H41	1.081312
C26	C27	1.386416
C26	H42	1.081739
C27	H43	1.082224

Total SCF energy

	Value	Units
Total Energy	-2027.41780164	Eh
Nuclear Repulsion	2905.13282050	Eh
Electronic Energy	-4932.55062214	Eh
One Electron Energy	-8556.97331237	Eh
Two Electron Energy	3624.42269023	Eh
Potential Energy	-4048.99856157	Eh
Kinetic Energy	2021.58075993	Eh
Virial Ratio	2.00288737
Dispersion correction	-0.030632810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.38462	14.63885	-1.74576
y	-12.01817	12.76361	0.74544
z	3.74130	-4.03352	-0.29222
μ [Debye]			4.88181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.41780164	Eh
Final Single Point Energy	-2027.44843445
Nuclear Repulsion	2905.1328205	Eh
Dispersion correction	-0.030632810	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License