pyraflufen-ethyl_CONF48_water

Title:	pyraflufen-ethyl_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362567
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_CONF48_water
Cl	-1.198247	1.540176	-0.289589
Cl	4.760047	-1.891745	1.094901
F	-0.040568	-3.228420	1.642996
F	-4.113982	1.590068	0.934179
F	-5.357172	-0.168225	0.936721
O	3.643355	0.033302	-0.702937
O	-4.139100	0.282241	-0.882393
O	2.478104	3.372063	-1.107444
O	2.741190	2.148845	0.755621
N	-3.077162	-1.801783	-0.512589
N	-1.876579	-2.296888	-0.249511
C	-1.053413	-1.266211	-0.131656
C	0.369864	-1.442535	0.156928
C	-1.761642	-0.067105	-0.327250
C	-3.056550	-0.458915	-0.560003
C	1.320352	-0.612824	-0.439428
C	0.828747	-2.414323	1.034326
C	2.672360	-0.729208	-0.156527
C	2.167987	-2.568360	1.325867
C	3.084937	-1.722143	0.732553
C	-4.216408	-2.682435	-0.652270
C	3.295350	1.209436	-1.389346
C	-4.881583	0.814307	0.148472
C	2.795252	2.279533	-0.441289
C	2.091811	4.553850	-0.374046
C	0.639904	4.531442	0.035817
H	0.981237	0.121185	-1.155840
H	2.486621	-3.333100	2.021661
H	-3.863494	-3.634171	-1.036010
H	-4.928070	-2.263856	-1.357735
H	-4.705519	-2.843463	0.306005
H	4.214055	1.565454	-1.859504
H	2.576589	1.039266	-2.196537
H	-5.697258	1.388610	-0.282753
H	2.281267	5.370694	-1.067233
H	2.748624	4.685475	0.486300
H	-0.014183	4.382360	-0.823245
H	0.431763	3.767646	0.783459
H	0.388775	5.496921	0.476146

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	1.703580
Cl2	C20	1.722224
F3	C17	1.337513
F4	C23	1.344750
F5	C23	1.346436
O6	C18	1.350117
O6	C22	1.405545
O7	C15	1.350986
O7	C23	1.377337
O8	C24	1.318320
O8	C25	1.443508
O9	C24	1.205237
N10	C15	1.343863
N10	N11	1.325043
N10	C21	1.446700
N11	C12	1.324306
C12	C13	1.462904
C12	C14	1.406307
C13	C16	1.395524
C13	C17	1.387362
C14	C15	1.372762
C16	C18	1.386183
C16	H27	1.080284
C17	C19	1.379234
C18	C20	1.395207
C19	C20	1.381630
C19	H28	1.081889
C21	H29	1.085176
C21	H30	1.085980
C21	H31	1.087865
C22	H33	1.094136
C22	C24	1.514601
C22	H32	1.091703
C23	H34	1.086786
C25	C26	1.508815
C25	H36	1.090378
C25	H35	1.087950
C26	H38	1.088887
C26	H39	1.090461
C26	H37	1.089974

Solvation input


CPCM Dielectric	-0.04205192Eh
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	-2209.91991527	Eh
Nuclear Repulsion	2811.53469037	Eh
Electronic Energy	-5021.45460564	Eh
One Electron Energy	-8636.16988786	Eh
Two Electron Energy	3614.71528222	Eh
Potential Energy	-4413.62869634	Eh
Kinetic Energy	2203.70878107	Eh
Virial Ratio	2.00281849
Dispersion correction	-0.020852879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.16285	-3.51336	-2.35050
y	17.00986	-15.40118	1.60867
z	-10.30526	8.08375	-2.22151
μ [Debye]			9.18141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91991527	Eh
Final Single Point Energy	-2209.94076815
CPCM Dielectric	-0.04205192	Eh
Nuclear Repulsion	2811.53469037	Eh
Dispersion correction	-0.020852879	Eh

Report data

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