pyraflufen-ethyl_CONF63_gas

Title:	pyraflufen-ethyl_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362790
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_CONF63_gas
Cl	-2.393273	-2.773367	-0.411445
Cl	4.652165	-1.725927	-0.731547
F	0.143730	-2.847121	1.164789
F	-4.904731	-1.238196	-1.496824
F	-5.203588	0.845981	-1.034167
O	3.357761	0.741841	-1.374411
O	-4.589296	-0.545136	0.602193
O	3.176589	2.336056	0.725642
O	2.046132	3.909341	-0.408520
N	-2.695617	0.830725	0.885030
N	-1.376409	0.790942	0.780027
C	-1.068343	-0.420469	0.349674
C	0.327523	-0.768153	0.085654
C	-2.236362	-1.184169	0.166363
C	-3.256714	-0.336625	0.517404
C	1.157429	0.157449	-0.546932
C	0.882703	-1.971875	0.479848
C	2.495480	-0.110082	-0.788317
C	2.202872	-2.284503	0.221105
C	3.004494	-1.356198	-0.413949
C	-3.353199	2.038108	1.318281
C	2.946755	2.056310	-1.608188
C	-5.326514	-0.402987	-0.540764
C	2.659429	2.879121	-0.359428
C	2.912592	2.960853	1.987289
C	3.845216	4.120467	2.261989
H	0.710334	1.097926	-0.839889
H	2.607155	-3.237174	0.533771
H	-3.641397	2.657740	0.470588
H	-2.656578	2.589071	1.942165
H	-4.238113	1.795649	1.900979
H	3.769970	2.536163	-2.142528
H	2.070031	2.117304	-2.262508
H	-6.367434	-0.604564	-0.291969
H	3.058612	2.165727	2.716846
H	1.868546	3.274660	2.033735
H	3.676946	4.485420	3.275837
H	4.888717	3.814541	2.189664
H	3.673566	4.948750	1.577386

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	1.698244
Cl2	C20	1.718251
F3	C17	1.334646
F4	C23	1.337732
F5	C23	1.348510
O6	C22	1.396927
O6	C18	1.346405
O7	C23	1.367497
O7	C15	1.351459
O8	C25	1.432417
O8	C24	1.318996
O9	C24	1.199957
N10	N11	1.323978
N10	C21	1.441490
N10	C15	1.346360
N11	C12	1.321978
C12	C14	1.407519
C12	C13	1.462543
C13	C16	1.394865
C13	C17	1.382954
C14	C15	1.372107
C16	C18	1.385720
C16	H27	1.081765
C17	C19	1.381134
C18	C20	1.397158
C19	C20	1.381174
C19	H28	1.081104
C21	H31	1.086920
C21	H30	1.085390
C21	H29	1.088846
C22	H33	1.095673
C22	C24	1.522818
C22	H32	1.092456
C23	H34	1.089058
C25	C26	1.513259
C25	H36	1.091176
C25	H35	1.088945
C26	H38	1.089824
C26	H37	1.090593
C26	H39	1.088208

Total SCF energy

	Value	Units
Total Energy	-2209.90319368	Eh
Nuclear Repulsion	2783.98650445	Eh
Electronic Energy	-4993.88969813	Eh
One Electron Energy	-8579.71218514	Eh
Two Electron Energy	3585.82248701	Eh
Potential Energy	-4413.71475739	Eh
Kinetic Energy	2203.81156371	Eh
Virial Ratio	2.00276413
Dispersion correction	-0.019949186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18235	-16.23807	-1.05572
y	35.12337	-34.20586	0.91751
z	13.24713	-12.46155	0.78558
μ [Debye]			4.07758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90319368	Eh
Final Single Point Energy	-2209.92314286
Nuclear Repulsion	2783.98650445	Eh
Dispersion correction	-0.019949186	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License