pyraflufen-ethyl_CONF55_water

Title:	pyraflufen-ethyl_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362563
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_CONF55_water
Cl	-2.274826	-1.754554	2.172024
Cl	4.709916	-1.988834	0.773465
F	-0.195322	-2.943226	0.264849
F	-4.936963	-1.865540	0.287039
F	-5.273755	-0.360550	-1.216282
O	3.818491	0.727429	0.663302
O	-4.416365	0.259625	0.753028
O	2.660328	3.600321	-1.066153
O	3.307111	1.607424	-1.869265
N	-2.546520	0.991306	-0.501370
N	-1.247555	0.754369	-0.617765
C	-0.960962	-0.223535	0.227040
C	0.419379	-0.678151	0.387789
C	-2.119806	-0.627022	0.906637
C	-3.115047	0.172918	0.400662
C	1.445443	0.261352	0.478185
C	0.761352	-2.018448	0.410627
C	2.773002	-0.123744	0.583565
C	2.069304	-2.438497	0.541773
C	3.068791	-1.487938	0.627476
C	-3.177801	1.988850	-1.335827
C	3.578620	2.098838	0.467834
C	-5.297984	-0.582111	0.113614
C	3.163666	2.386796	-0.961243
C	2.174314	4.040662	-2.350973
C	0.782993	3.519588	-2.626120
H	1.162867	1.305523	0.475694
H	2.305030	-3.494211	0.555326
H	-3.362606	1.597809	-2.333858
H	-2.518383	2.849235	-1.404922
H	-4.115810	2.305545	-0.891658
H	2.851214	2.502823	1.177731
H	4.526975	2.605255	0.660929
H	-6.292580	-0.402389	0.513417
H	2.874693	3.754142	-3.135754
H	2.173986	5.126383	-2.282924
H	0.086786	3.808336	-1.838593
H	0.425607	3.952046	-3.560902
H	0.759086	2.435866	-2.731552

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	1.701929
Cl2	C20	1.722063
F3	C17	1.338541
F4	C23	1.344471
F5	C23	1.348443
O6	C18	1.350519
O6	C22	1.405884
O7	C15	1.350966
O7	C23	1.376453
O8	C24	1.317952
O8	C25	1.442523
O9	C24	1.205198
N10	C15	1.344114
N10	C21	1.445658
N10	N11	1.325518
N11	C12	1.323679
C12	C14	1.402702
C12	C13	1.462141
C13	C16	1.394147
C13	C17	1.383424
C14	C15	1.373470
C16	H27	1.081734
C16	C18	1.386296
C17	C19	1.379992
C18	C20	1.396583
C19	H28	1.081796
C19	C20	1.381985
C21	H31	1.085100
C21	H30	1.086218
C21	H29	1.087719
C22	H33	1.092301
C22	H32	1.093745
C22	C24	1.515707
C23	H34	1.086906
C25	H35	1.090186
C25	H36	1.087851
C25	C26	1.510959
C26	H39	1.089101
C26	H37	1.090082
C26	H38	1.090212

Solvation input


CPCM Dielectric	-0.04195256Eh
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	-2209.92124641	Eh
Nuclear Repulsion	2791.74106134	Eh
Electronic Energy	-5001.66230775	Eh
One Electron Energy	-8596.44879713	Eh
Two Electron Energy	3594.78648938	Eh
Potential Energy	-4413.63817138	Eh
Kinetic Energy	2203.71692497	Eh
Virial Ratio	2.00281539
Dispersion correction	-0.020800341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43329	-9.72160	-2.28831
y	36.56244	-33.27417	3.28827
z	-17.43543	17.43914	0.00371
μ [Debye]			10.18277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92124641	Eh
Final Single Point Energy	-2209.94204675
CPCM Dielectric	-0.04195256	Eh
Nuclear Repulsion	2791.74106134	Eh
Dispersion correction	-0.020800341	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License