pyraflufen-ethyl_CONF197_water

Title:	pyraflufen-ethyl_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362622
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF197_water
Cl	-1.817269	-1.519845	-2.010388
Cl	5.037432	-1.853501	-0.219694
F	0.235301	-3.276279	-0.629638
F	-4.461891	1.761330	-0.350220
F	-5.854829	0.383433	-1.268675
O	3.862626	0.478704	0.954979
O	-4.249882	-0.445239	-0.081635
O	1.891900	3.404603	1.008746
O	2.814401	2.358249	-0.749104
N	-2.548127	-0.191700	1.519634
N	-1.251968	-0.419801	1.683516
C	-0.804948	-0.911476	0.538926
C	0.621604	-1.178872	0.355900
C	-1.857616	-1.013636	-0.384360
C	-2.956712	-0.537213	0.289209
C	1.550613	-0.236617	0.795099
C	1.099887	-2.334022	-0.235538
C	2.912587	-0.416206	0.606869
C	2.450052	-2.561763	-0.411642
C	3.349444	-1.599556	0.006978
C	-3.364823	0.298109	2.609948
C	3.441925	1.715709	1.479013
C	-4.569318	0.569739	-0.967884
C	2.685922	2.521572	0.438260
C	0.995951	4.174345	0.179783
C	-0.250117	3.386205	-0.151096
H	1.159416	0.648469	1.278048
H	2.793264	-3.481385	-0.866798
H	-4.061613	-0.466752	2.945901
H	-3.915908	1.184539	2.307966
H	-2.701423	0.558895	3.427632
H	2.850796	1.595921	2.390632
H	4.349974	2.259500	1.748659
H	-3.959978	0.578697	-1.871648
H	1.510130	4.514621	-0.718894
H	0.753579	5.048832	0.779638
H	-0.763144	3.054318	0.751855
H	-0.935402	4.026933	-0.706537
H	-0.038044	2.514348	-0.770077

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	C14	1.703480
Cl2	C20	1.721967
F3	C17	1.338160
F4	C23	1.346454
F5	C23	1.333313
O6	C18	1.350784
O6	C22	1.407758
O7	C15	1.348434
O7	C23	1.384795
O8	C24	1.317448
O8	C25	1.443055
O9	C24	1.205411
N10	N11	1.326241
N10	C21	1.447650
N10	C15	1.341740
N11	C12	1.323502
C12	C14	1.403924
C12	C13	1.462891
C13	C16	1.394202
C13	C17	1.383085
C14	C15	1.374295
C16	H27	1.081505
C16	C18	1.386599
C17	C19	1.380516
C18	C20	1.396793
C19	C20	1.382024
C19	H28	1.081973
C21	H29	1.087839
C21	H30	1.086575
C21	H31	1.084765
C22	H33	1.092232
C22	H32	1.093084
C22	C24	1.517934
C23	H34	1.090030
C25	H36	1.087795
C25	H35	1.089857
C25	C26	1.511069
C26	H37	1.090260
C26	H38	1.090258
C26	H39	1.090067

Solvation input


CPCM Dielectric	-0.03794750Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.91896049	Eh
Nuclear Repulsion	2809.67279121	Eh
Electronic Energy	-5019.59175170	Eh
One Electron Energy	-8630.89796157	Eh
Two Electron Energy	3611.30620986	Eh
Potential Energy	-4413.62279042	Eh
Kinetic Energy	2203.70382993	Eh
Virial Ratio	2.00282031
Dispersion correction	-0.021342391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29866	-3.82920	-1.53054
y	26.53340	-24.56049	1.97291
z	14.91812	-13.37840	1.53972
μ [Debye]			7.45648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91896049	Eh
Final Single Point Energy	-2209.94030289
CPCM Dielectric	-0.0379475	Eh
Nuclear Repulsion	2809.67279121	Eh
Dispersion correction	-0.021342391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License