pyraflufen-ethyl_CONF88_water

Title:	pyraflufen-ethyl_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362548
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_CONF88_water
Cl	-1.122784	1.252526	1.187436
Cl	4.890712	-1.699675	-0.520116
F	0.424674	-3.552114	0.823229
F	-5.489589	1.834145	0.657620
F	-5.344412	0.486836	-1.032558
O	3.311600	0.545797	-1.325400
O	-4.150404	0.142361	0.817320
O	2.623524	2.035817	0.725902
O	1.707244	3.644638	-0.534135
N	-3.108737	-1.755077	-0.142396
N	-1.894021	-2.213906	-0.417383
C	-1.039644	-1.278677	-0.036927
C	0.409015	-1.419943	-0.179179
C	-1.733734	-0.183097	0.499953
C	-3.057911	-0.529418	0.405479
C	1.147995	-0.375200	-0.732251
C	1.094287	-2.542195	0.255094
C	2.529332	-0.435045	-0.829021
C	2.465785	-2.647072	0.147936
C	3.176518	-1.592261	-0.392482
C	-4.282304	-2.520124	-0.504204
C	2.744579	1.799011	-1.621351
C	-4.640018	1.095355	-0.057592
C	2.291658	2.594888	-0.414063
C	2.231987	2.667314	1.961874
C	2.324020	1.629428	3.049561
H	0.606925	0.485471	-1.101406
H	2.973054	-3.536298	0.497451
H	-4.069632	-3.573034	-0.347936
H	-4.543762	-2.356877	-1.547644
H	-5.118414	-2.236221	0.126893
H	3.531918	2.373295	-2.113366
H	1.916157	1.730897	-2.332708
H	-3.868417	1.720207	-0.511180
H	1.217710	3.058644	1.878492
H	2.902295	3.507093	2.151061
H	3.335904	1.238093	3.152555
H	2.044261	2.084619	3.999191
H	1.644599	0.797094	2.864580

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	1.704965
Cl2	C20	1.722292
F3	C17	1.338318
F4	C23	1.333833
F5	C23	1.347971
O6	C18	1.349217
O6	C22	1.406999
O7	C15	1.347012
O7	C23	1.383254
O8	C25	1.442122
O8	C24	1.312332
O9	C24	1.207449
N10	N11	1.327282
N10	C21	1.446880
N10	C15	1.343499
N11	C12	1.322634
C12	C14	1.403673
C12	C13	1.462465
C13	C16	1.394083
C13	C17	1.384789
C14	C15	1.371972
C16	C18	1.386015
C16	H27	1.081567
C17	C19	1.379670
C18	C20	1.395910
C19	H28	1.081760
C19	C20	1.381962
C21	H29	1.085481
C21	H30	1.088015
C21	H31	1.085341
C22	H33	1.094053
C22	H32	1.091688
C22	C24	1.515289
C23	H34	1.091582
C25	H36	1.091024
C25	H35	1.090344
C25	C26	1.506234
C26	H39	1.090234
C26	H37	1.089798
C26	H38	1.089615

Solvation input


CPCM Dielectric	-0.03785376Eh
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	-2209.91976387	Eh
Nuclear Repulsion	2822.41295609	Eh
Electronic Energy	-5032.33271996	Eh
One Electron Energy	-8655.84385555	Eh
Two Electron Energy	3623.51113559	Eh
Potential Energy	-4413.62975622	Eh
Kinetic Energy	2203.70999235	Eh
Virial Ratio	2.00281787
Dispersion correction	-0.021983071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15305	-7.89179	-0.73874
y	7.31391	-7.13451	0.17940
z	4.24614	-4.30021	-0.05407
μ [Debye]			1.93718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91976387	Eh
Final Single Point Energy	-2209.94174694
CPCM Dielectric	-0.03785376	Eh
Nuclear Repulsion	2822.41295609	Eh
Dispersion correction	-0.021983071	Eh

Report data

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