pyraflufen-ethyl_CONF411_water

Title:	pyraflufen-ethyl_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362571
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_CONF411_water
Cl	-2.546313	-2.539090	-1.223464
Cl	4.285610	-1.768022	0.099114
F	-0.519708	-2.880902	1.053643
F	-5.874081	-0.629321	1.495457
F	-5.312587	-2.420271	0.438538
O	3.170086	0.782726	-0.573474
O	-4.958357	-0.439008	-0.535798
O	4.028707	4.168318	-0.619855
O	5.124193	2.360208	-1.372145
N	-3.249186	0.813279	0.516495
N	-1.942780	0.763537	0.740741
C	-1.514284	-0.379400	0.229812
C	-0.092936	-0.722411	0.227804
C	-2.584441	-1.085085	-0.339757
C	-3.680524	-0.287000	-0.124025
C	0.853066	0.225370	-0.160847
C	0.358477	-1.975057	0.605023
C	2.205775	-0.077382	-0.197102
C	1.694848	-2.317028	0.564264
C	2.611902	-1.366418	0.158496
C	-4.034318	1.927863	0.998558
C	2.860802	2.157084	-0.601773
C	-5.797666	-1.178244	0.267318
C	4.145553	2.885959	-0.906450
C	5.157452	5.035839	-0.854150
C	6.197413	4.922199	0.235429
H	0.501836	1.204796	-0.456113
H	2.014835	-3.306528	0.862453
H	-4.920817	2.049948	0.384231
H	-3.432975	2.828541	0.923336
H	-4.328675	1.778771	2.035177
H	2.135682	2.399888	-1.387804
H	2.445970	2.495501	0.352554
H	-6.778070	-1.207769	-0.200803
H	4.727136	6.034881	-0.871100
H	5.582261	4.836974	-1.838674
H	5.762152	5.096477	1.219320
H	6.692505	3.952364	0.239907
H	6.961523	5.682574	0.071774

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	1.701917
Cl2	C20	1.722240
F3	C17	1.339038
F4	C23	1.347398
F5	C23	1.344340
O6	C18	1.345859
O6	C22	1.409013
O7	C15	1.351118
O7	C23	1.376919
O8	C25	1.442759
O8	C24	1.319179
O9	C24	1.204584
N10	N11	1.326445
N10	C21	1.446069
N10	C15	1.344222
N11	C12	1.323239
C12	C13	1.462153
C12	C14	1.402725
C13	C16	1.394367
C13	C17	1.383904
C14	C15	1.372909
C16	C18	1.386649
C16	H27	1.081582
C17	C19	1.380034
C18	C20	1.397499
C19	C20	1.381772
C19	H28	1.081859
C21	H30	1.085584
C21	H31	1.087866
C21	H29	1.085441
C22	H33	1.094236
C22	H32	1.096630
C22	C24	1.508202
C23	H34	1.086831
C25	H36	1.090549
C25	H35	1.087908
C25	C26	1.510502
C26	H38	1.088906
C26	H37	1.089893
C26	H39	1.090329

Solvation input


CPCM Dielectric	-0.04350443Eh
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	-2209.92044868	Eh
Nuclear Repulsion	2673.22267049	Eh
Electronic Energy	-4883.14311917	Eh
One Electron Energy	-8359.05368317	Eh
Two Electron Energy	3475.91056401	Eh
Potential Energy	-4413.63595279	Eh
Kinetic Energy	2203.71550411	Eh
Virial Ratio	2.00281567
Dispersion correction	-0.018153385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.84032	-27.38227	-2.54195
y	43.23776	-40.17900	3.05876
z	0.16012	0.00210	0.16222
μ [Debye]			10.11745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92044868	Eh
Final Single Point Energy	-2209.93860206
CPCM Dielectric	-0.04350443	Eh
Nuclear Repulsion	2673.22267049	Eh
Dispersion correction	-0.018153385	Eh

Report data

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