pyraflufen-ethyl_CONF45_water

Title:	pyraflufen-ethyl_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362568
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_CONF45_water
Cl	-1.355436	0.977798	1.885053
Cl	4.890389	-2.030306	0.467696
F	0.238352	-3.896614	0.420950
F	-4.842118	0.567041	-1.282904
F	-3.714777	1.993282	-0.133297
O	3.499347	0.474048	0.427338
O	-4.255196	0.038155	0.810668
O	1.533808	3.309769	-0.364352
O	2.548925	1.862390	-1.751242
N	-3.069476	-1.738883	-0.216550
N	-1.831453	-2.192602	-0.338053
C	-1.045218	-1.352789	0.318631
C	0.404369	-1.541499	0.372769
C	-1.819634	-0.318159	0.877133
C	-3.107194	-0.600686	0.496509
C	1.251753	-0.432245	0.376833
C	0.996895	-2.795795	0.401185
C	2.631382	-0.560478	0.410677
C	2.366748	-2.960518	0.425810
C	3.179592	-1.843550	0.431998
C	-4.168816	-2.439351	-0.844391
C	2.983500	1.769704	0.612721
C	-4.663346	1.045558	-0.036064
C	2.336455	2.303696	-0.649735
C	0.847010	3.990079	-1.434582
C	1.710604	5.051959	-2.070888
H	0.795979	0.545184	0.336292
H	2.790442	-3.955701	0.451148
H	-4.264894	-2.158127	-1.890985
H	-5.095656	-2.219197	-0.322987
H	-3.978495	-3.506096	-0.776128
H	2.295471	1.821758	1.461364
H	3.837682	2.408982	0.847314
H	-5.589166	1.461490	0.352254
H	-0.023014	4.434718	-0.955489
H	0.491397	3.265094	-2.167174
H	1.117699	5.588018	-2.812356
H	2.055853	5.776781	-1.333836
H	2.576623	4.629930	-2.579448

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	1.706132
Cl2	C20	1.721330
F3	C17	1.337004
F4	C23	1.347423
F5	C23	1.344403
O6	C22	1.406837
O6	C18	1.350513
O7	C15	1.350823
O7	C23	1.377825
O8	C25	1.442188
O8	C24	1.318282
O9	C24	1.205492
N10	C15	1.343640
N10	N11	1.324132
N10	C21	1.446855
N11	C12	1.324645
C12	C13	1.462821
C12	C14	1.407872
C13	C16	1.395894
C13	C17	1.387499
C14	C15	1.372045
C16	H27	1.079232
C16	C18	1.385989
C17	C19	1.379941
C18	C20	1.395443
C19	C20	1.381438
C19	H28	1.081919
C21	H30	1.085984
C21	H31	1.085738
C21	H29	1.087969
C22	H32	1.093750
C22	C24	1.515787
C22	H33	1.092400
C23	H34	1.086707
C25	C26	1.509394
C25	H35	1.088198
C25	H36	1.090300
C26	H37	1.090262
C26	H39	1.089372
C26	H38	1.089867

Solvation input


CPCM Dielectric	-0.04072424Eh
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	-2209.91967659	Eh
Nuclear Repulsion	2795.80623809	Eh
Electronic Energy	-5005.72591468	Eh
One Electron Energy	-8604.08146703	Eh
Two Electron Energy	3598.35555235	Eh
Potential Energy	-4413.61855593	Eh
Kinetic Energy	2203.69887934	Eh
Virial Ratio	2.00282289
Dispersion correction	-0.019948668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24979	-3.20015	-2.95036
y	19.96415	-18.11230	1.85185
z	-11.54680	12.18592	0.63912
μ [Debye]			9.00187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91967659	Eh
Final Single Point Energy	-2209.93962526
CPCM Dielectric	-0.04072424	Eh
Nuclear Repulsion	2795.80623809	Eh
Dispersion correction	-0.019948668	Eh

Report data

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