pyraflufen-ethyl_CONF334_water

Title:	pyraflufen-ethyl_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362584
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_CONF334_water
Cl	-1.691142	1.040314	1.533382
Cl	4.559692	-1.793377	0.220374
F	0.051203	-3.842850	1.016093
F	-5.533382	-0.086421	-1.075087
F	-4.303740	1.541932	-0.392682
O	2.992558	0.513025	-0.425562
O	-4.631153	-0.204973	0.967872
O	2.971292	3.899034	-1.340918
O	4.652992	2.536241	-0.745562
N	-3.439276	-2.071225	0.117119
N	-2.190922	-2.477408	-0.065862
C	-1.403942	-1.497514	0.350530
C	0.054862	-1.593785	0.304438
C	-2.183983	-0.423913	0.813563
C	-3.481672	-0.830982	0.632884
C	0.815487	-0.484213	-0.070526
C	0.733079	-2.755560	0.637428
C	2.201564	-0.522944	-0.090807
C	2.111030	-2.833612	0.611967
C	2.839706	-1.717384	0.251584
C	-4.546907	-2.920205	-0.264090
C	2.381880	1.743243	-0.732262
C	-5.192873	0.622143	0.019420
C	3.483667	2.752991	-0.934844
C	3.845783	5.029544	-1.530152
C	4.128191	5.742125	-0.229502
H	0.297532	0.414913	-0.372570
H	2.607241	-3.756037	0.883046
H	-4.272524	-3.950925	-0.063128
H	-4.778352	-2.810718	-1.320909
H	-5.423326	-2.674082	0.327075
H	1.767854	1.677522	-1.636806
H	1.737153	2.092811	0.083338
H	-6.068106	1.095642	0.456405
H	3.303540	5.678038	-2.215303
H	4.764315	4.713205	-2.024943
H	3.207252	6.069177	0.252837
H	4.686641	5.120844	0.469834
H	4.727859	6.628669	-0.436986

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	1.704404
Cl2	C20	1.721947
F3	C17	1.338111
F4	C23	1.347574
F5	C23	1.344023
O6	C22	1.407277
O6	C18	1.345721
O7	C15	1.351078
O7	C23	1.378119
O8	C24	1.319409
O8	C25	1.441734
O9	C24	1.204213
N10	N11	1.325464
N10	C21	1.446698
N10	C15	1.343880
N11	C12	1.323976
C12	C14	1.405519
C12	C13	1.462704
C13	C16	1.396531
C13	C17	1.385851
C14	C15	1.371986
C16	C18	1.386766
C16	H27	1.080711
C17	C19	1.380395
C18	C20	1.396833
C19	C20	1.380873
C19	H28	1.081932
C21	H29	1.085383
C21	H30	1.087392
C21	H31	1.085432
C22	H33	1.096847
C22	H32	1.095238
C22	C24	1.508166
C23	H34	1.086826
C25	H36	1.090225
C25	H35	1.088119
C25	C26	1.509707
C26	H38	1.089462
C26	H37	1.089836
C26	H39	1.090235

Solvation input


CPCM Dielectric	-0.04368430Eh
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	-2209.92045402	Eh
Nuclear Repulsion	2697.18045306	Eh
Electronic Energy	-4907.10090708	Eh
One Electron Energy	-8406.59196762	Eh
Two Electron Energy	3499.49106054	Eh
Potential Energy	-4413.62387157	Eh
Kinetic Energy	2203.70341755	Eh
Virial Ratio	2.00282118
Dispersion correction	-0.018453382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28126	-14.61664	-3.33538
y	22.40233	-20.73177	1.67056
z	-7.55898	7.18672	-0.37225
μ [Debye]			9.52889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92045402	Eh
Final Single Point Energy	-2209.93890741
CPCM Dielectric	-0.0436843	Eh
Nuclear Repulsion	2697.18045306	Eh
Dispersion correction	-0.018453382	Eh

Report data

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