pyraflufen-ethyl_CONF99_water

Title:	pyraflufen-ethyl_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362544
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_CONF99_water
Cl	-1.524223	0.249415	2.447516
Cl	4.976085	-1.604610	0.558474
F	0.449946	-3.624661	-0.228145
F	-5.737993	1.228340	1.295246
F	-4.950990	1.139424	-0.719859
O	3.454049	0.792663	0.869658
O	-4.297209	-0.320222	0.835429
O	2.702887	2.018457	-1.324261
O	1.735210	3.723862	-0.232911
N	-2.906616	-1.436784	-0.716359
N	-1.627454	-1.731581	-0.906072
C	-0.959856	-1.199283	0.104866
C	0.493811	-1.314115	0.220936
C	-1.846794	-0.542240	0.972359
C	-3.083012	-0.711079	0.400145
C	1.260938	-0.185816	0.511625
C	1.152744	-2.518431	0.040884
C	2.642622	-0.254550	0.613185
C	2.524108	-2.625430	0.146074
C	3.262184	-1.492855	0.431979
C	-3.907540	-1.842499	-1.679318
C	2.894102	2.072952	1.029069
C	-4.634199	0.997838	0.582675
C	2.370629	2.697209	-0.248081
C	2.167471	2.427609	-2.599444
C	0.766528	1.899221	-2.797934
H	0.743036	0.755662	0.634691
H	3.008028	-3.583393	0.009146
H	-3.559977	-2.747294	-2.167296
H	-4.065435	-1.070057	-2.428832
H	-4.845473	-2.056513	-1.175454
H	2.099308	2.090794	1.781124
H	3.698234	2.709991	1.403029
H	-3.851041	1.711846	0.841482
H	2.850587	2.000766	-3.330627
H	2.208945	3.512665	-2.694163
H	0.424867	2.169931	-3.797318
H	0.736204	0.812399	-2.719177
H	0.061589	2.319914	-2.081295

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	1.704951
Cl2	C20	1.722192
F3	C17	1.337926
F4	C23	1.333885
F5	C23	1.347961
O6	C18	1.349388
O6	C22	1.406447
O7	C15	1.347782
O7	C23	1.383737
O8	C24	1.315014
O8	C25	1.442279
O9	C24	1.207478
N10	C15	1.343259
N10	N11	1.326330
N10	C21	1.446977
N11	C12	1.323263
C12	C13	1.462808
C12	C14	1.403891
C13	C16	1.395006
C13	C17	1.384554
C14	C15	1.372651
C16	H27	1.081549
C16	C18	1.387116
C17	C19	1.379548
C18	C20	1.396457
C19	H28	1.081952
C19	C20	1.381747
C21	H29	1.085162
C21	H30	1.087828
C21	H31	1.086001
C22	C24	1.514871
C22	H33	1.091922
C22	H32	1.094350
C23	H34	1.090928
C25	C26	1.510375
C25	H36	1.089972
C25	H35	1.087875
C26	H38	1.090094
C26	H39	1.089722
C26	H37	1.090314

Solvation input


CPCM Dielectric	-0.03692590Eh
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	-2209.91935028	Eh
Nuclear Repulsion	2800.45596712	Eh
Electronic Energy	-5010.37531740	Eh
One Electron Energy	-8611.85060906	Eh
Two Electron Energy	3601.47529166	Eh
Potential Energy	-4413.61632451	Eh
Kinetic Energy	2203.69697423	Eh
Virial Ratio	2.00282361
Dispersion correction	-0.021241543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70644	-5.43045	-0.72401
y	11.79844	-11.38652	0.41192
z	-19.93362	19.00567	-0.92796
μ [Debye]			3.16959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91935028	Eh
Final Single Point Energy	-2209.94059183
CPCM Dielectric	-0.0369259	Eh
Nuclear Repulsion	2800.45596712	Eh
Dispersion correction	-0.021241543	Eh

Report data

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