pyraflufen-ethyl_CONF332_water

Title:	pyraflufen-ethyl_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362586
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_CONF332_water
Cl	-1.817796	0.416110	-1.823191
Cl	4.531601	-1.837771	-0.097170
F	-0.005468	-3.969363	0.090825
F	-4.375652	1.600869	-0.177722
F	-5.457253	0.368602	1.217336
O	2.999349	0.576183	-0.007897
O	-4.709474	-0.551171	-0.678923
O	3.001639	4.069239	-0.339410
O	4.675360	2.574826	-0.402809
N	-3.426849	-1.962129	0.728220
N	-2.161456	-2.279357	0.964952
C	-1.423728	-1.520763	0.170336
C	0.036088	-1.612163	0.135088
C	-2.250505	-0.685379	-0.598312
C	-3.527053	-0.997424	-0.202164
C	0.810128	-0.450718	0.111947
C	0.695862	-2.829602	0.093199
C	2.194105	-0.500735	0.031641
C	2.071902	-2.915892	0.029220
C	2.814371	-1.751967	-0.004677
C	-4.490263	-2.604955	1.468024
C	2.402273	1.847405	-0.092830
C	-5.242370	0.576738	-0.095936
C	3.508996	2.853143	-0.287638
C	3.883413	5.190032	-0.550824
C	4.539350	5.643776	0.730735
H	0.305424	0.503015	0.179134
H	2.553897	-3.883717	-0.007982
H	-5.424199	-2.524832	0.920456
H	-4.606557	-2.154963	2.451926
H	-4.244932	-3.656884	1.582474
H	1.708853	1.914564	-0.939486
H	1.841795	2.095315	0.815582
H	-6.174282	0.815535	-0.602408
H	3.236328	5.969427	-0.948021
H	4.620508	4.944778	-1.315916
H	5.213401	4.892788	1.140962
H	5.126142	6.539524	0.525268
H	3.798297	5.899370	1.487958

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	1.703186
Cl2	C20	1.721858
F3	C17	1.338254
F4	C23	1.344148
F5	C23	1.346914
O6	C18	1.345263
O6	C22	1.407025
O7	C15	1.350763
O7	C23	1.376964
O8	C24	1.318704
O8	C25	1.441665
O9	C24	1.204628
N10	N11	1.325856
N10	C21	1.446162
N10	C15	1.343991
N11	C12	1.323300
C12	C14	1.404367
C12	C13	1.463099
C13	C16	1.395933
C13	C17	1.385357
C14	C15	1.372545
C16	C18	1.387207
C16	H27	1.081132
C17	C19	1.380227
C18	C20	1.397008
C19	C20	1.380989
C19	H28	1.081845
C21	H29	1.085581
C21	H31	1.086205
C21	H30	1.088155
C22	H32	1.096434
C22	H33	1.095814
C22	C24	1.508077
C23	H34	1.087197
C25	H36	1.090332
C25	H35	1.088091
C25	C26	1.509480
C26	H38	1.090370
C26	H39	1.089897
C26	H37	1.089318

Solvation input


CPCM Dielectric	-0.04392265Eh
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	-2209.92071135	Eh
Nuclear Repulsion	2693.62116054	Eh
Electronic Energy	-4903.54187189	Eh
One Electron Energy	-8399.50661483	Eh
Two Electron Energy	3495.96474294	Eh
Potential Energy	-4413.62828865	Eh
Kinetic Energy	2203.70757730	Eh
Virial Ratio	2.00281940
Dispersion correction	-0.018446673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88073	-16.19414	-3.31341
y	24.14481	-22.43458	1.71023
z	6.96126	-6.83322	0.12805
μ [Debye]			9.48332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92071135	Eh
Final Single Point Energy	-2209.93915802
CPCM Dielectric	-0.04392265	Eh
Nuclear Repulsion	2693.62116054	Eh
Dispersion correction	-0.018446673	Eh

Report data

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