pyrazoxyfen_CONF52_gas

Title:	pyrazoxyfen_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376763
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_CONF52_gas
Cl	2.334839	-2.333842	-2.013698
Cl	6.502551	0.295391	0.099832
O	-2.515364	-1.125724	-0.802900
O	0.081238	0.524497	-1.492474
O	-3.528606	0.148600	1.340421
N	-1.765129	-2.508261	0.846064
N	-0.670107	-2.861896	1.539413
C	-0.169136	-1.183710	0.116562
C	-1.528203	-1.511614	-0.001580
C	0.295678	-2.084042	1.126090
C	0.572150	-0.233192	-0.676949
C	2.057183	-0.146135	-0.462812
C	1.645586	-2.242821	1.737106
C	-3.020718	-3.177135	1.077462
C	-2.831946	0.241711	-0.928564
C	-3.401831	0.824958	0.349569
C	2.942682	-1.029812	-1.059543
C	2.576443	0.897125	0.292258
C	-3.800260	2.257910	0.322501
C	4.313089	-0.905121	-0.896061
C	3.939943	1.040674	0.479271
C	4.799273	0.132508	-0.119042
C	-4.412372	2.800111	1.452194
C	-3.586939	3.069851	-0.790622
C	-4.806963	4.125409	1.465571
C	-3.981384	4.397908	-0.775166
C	-4.592379	4.926441	0.351500
H	2.052781	-1.298408	2.094949
H	1.568605	-2.925162	2.581558
H	2.364065	-2.664001	1.034317
H	-3.788392	-2.458343	1.352347
H	-3.341265	-3.727889	0.194358
H	-2.865510	-3.874479	1.893954
H	-1.963413	0.812522	-1.263226
H	-3.587809	0.296293	-1.715872
H	1.899625	1.605981	0.751874
H	4.987421	-1.604641	-1.369096
H	4.331024	1.851571	1.077151
H	-4.576049	2.172540	2.317806
H	-3.104405	2.683731	-1.679019
H	-5.282384	4.537360	2.345761
H	-3.809262	5.020101	-1.642994
H	-4.900786	5.963601	0.362718

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	1.726377
Cl2	C22	1.724991
O3	C15	1.409218
O3	C9	1.328726
O4	C11	1.216622
O5	C16	1.206366
N6	C9	1.329639
N6	N7	1.343452
N6	C14	1.441333
N7	C10	1.307147
C8	C10	1.430313
C8	C9	1.403047
C8	C11	1.443139
C10	C13	1.490236
C11	C12	1.502916
C12	C17	1.386031
C12	C18	1.388580
C13	H28	1.088933
C13	H29	1.088400
C13	H30	1.089733
C14	H33	1.084914
C14	H31	1.086990
C14	H32	1.089015
C15	C16	1.516104
C15	H34	1.091867
C15	H35	1.092777
C16	C19	1.487558
C17	C20	1.385745
C18	C21	1.383731
C18	H36	1.082500
C19	C24	1.394201
C19	C23	1.394586
C20	C22	1.384488
C20	H37	1.080654
C21	H38	1.080721
C21	C22	1.386071
C23	H39	1.081628
C23	C25	1.382858
C24	H40	1.082209
C24	C26	1.385482
C25	C27	1.388831
C25	H41	1.081879
C26	C27	1.386376
C26	H42	1.081608
C27	H43	1.082101

Total SCF energy

	Value	Units
Total Energy	-2027.42749873	Eh
Nuclear Repulsion	2672.83732393	Eh
Electronic Energy	-4700.26482266	Eh
One Electron Energy	-8092.81109873	Eh
Two Electron Energy	3392.54627607	Eh
Potential Energy	-4048.98134144	Eh
Kinetic Energy	2021.55384272	Eh
Virial Ratio	2.00290552
Dispersion correction	-0.023549932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.97498	29.91231	-1.06267
y	8.74893	-7.65913	1.08979
z	10.52912	-10.43693	0.09219
μ [Debye]			3.87607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42749873	Eh
Final Single Point Energy	-2027.45104866
Nuclear Repulsion	2672.83732393	Eh
Dispersion correction	-0.023549932	Eh

Report data

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