pyraflufen-ethyl_CONF95_water

Title:	pyraflufen-ethyl_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362547
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_CONF95_water
Cl	-1.768690	-0.064073	-2.047507
Cl	4.832824	-1.684088	-0.389424
F	-0.057586	-2.537797	-1.153926
F	-5.209811	-0.027814	-1.937321
F	-6.269489	-0.510999	-0.125198
O	3.824835	0.359181	1.345743
O	-4.287700	0.408047	0.022982
O	3.059145	2.364267	-0.181623
O	2.298133	3.568747	1.552000
N	-2.720481	-0.137652	1.674589
N	-1.440487	-0.463903	1.812124
C	-0.935543	-0.524863	0.590902
C	0.477538	-0.826882	0.362450
C	-1.920279	-0.210264	-0.357492
C	-3.050325	0.026465	0.384968
C	1.467066	-0.107906	1.028520
C	0.873877	-1.816834	-0.518615
C	2.813188	-0.344135	0.791918
C	2.202594	-2.105828	-0.749659
C	3.166542	-1.363067	-0.094520
C	-3.595543	0.012867	2.816922
C	3.516550	1.569427	1.996129
C	-5.053330	-0.495669	-0.688358
C	2.879328	2.613297	1.098015
C	2.335804	3.145061	-1.155335
C	0.938395	2.603066	-1.350354
H	1.146903	0.662260	1.717785
H	2.478655	-2.896538	-1.434318
H	-4.440810	-0.667724	2.743767
H	-3.960122	1.034929	2.892474
H	-3.024438	-0.225620	3.707796
H	2.874875	1.422357	2.869020
H	4.465258	1.967601	2.361493
H	-4.632293	-1.501918	-0.712650
H	2.918477	3.050075	-2.069088
H	2.328595	4.196279	-0.868288
H	0.443067	3.179798	-2.131945
H	0.958055	1.560790	-1.667445
H	0.333220	2.682532	-0.447054

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	1.703086
Cl2	C20	1.722358
F3	C17	1.338294
F4	C23	1.342864
F5	C23	1.340309
O6	C18	1.350854
O6	C22	1.408097
O7	C15	1.344521
O7	C23	1.381628
O8	C24	1.315988
O8	C25	1.442559
O9	C24	1.206969
N10	C15	1.341214
N10	C21	1.446829
N10	N11	1.328059
N11	C12	1.322901
C12	C14	1.402900
C12	C13	1.462944
C13	C17	1.383244
C13	C16	1.392746
C14	C15	1.372695
C16	C18	1.387022
C16	H27	1.082010
C17	C19	1.379271
C18	C20	1.396014
C19	C20	1.382063
C19	H28	1.081753
C21	H30	1.087767
C21	H31	1.084755
C21	H29	1.087673
C22	H33	1.091824
C22	C24	1.517341
C22	H32	1.093305
C23	H34	1.091054
C25	H35	1.087876
C25	H36	1.089728
C25	C26	1.511470
C26	H38	1.089620
C26	H39	1.090185
C26	H37	1.090346

Solvation input


CPCM Dielectric	-0.03780144Eh
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	-2209.91841736	Eh
Nuclear Repulsion	2823.65309574	Eh
Electronic Energy	-5033.57151310	Eh
One Electron Energy	-8658.55175175	Eh
Two Electron Energy	3624.98023865	Eh
Potential Energy	-4413.63701368	Eh
Kinetic Energy	2203.71859632	Eh
Virial Ratio	2.00281335
Dispersion correction	-0.022602124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64830	-9.43615	-0.78785
y	18.54975	-18.74454	-0.19479
z	12.80751	-12.19735	0.61016
μ [Debye]			2.58084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91841736	Eh
Final Single Point Energy	-2209.94101948
CPCM Dielectric	-0.03780144	Eh
Nuclear Repulsion	2823.65309574	Eh
Dispersion correction	-0.022602124	Eh

Report data

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