pyraflufen-ethyl_CONF109_water

Title:	pyraflufen-ethyl_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362644
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_CONF109_water
Cl	-1.285898	1.056767	-1.017826
Cl	4.894064	-1.726647	-0.008114
F	0.320362	-3.681871	-0.667717
F	-5.855707	1.207616	0.405505
F	-4.373275	1.931618	-0.976093
O	3.402783	0.493519	1.004900
O	-4.316103	-0.169490	-0.271974
O	2.425772	2.118788	-0.824293
O	1.664195	3.601967	0.674766
N	-3.085746	-1.919653	0.632134
N	-1.838112	-2.348612	0.788834
C	-1.055630	-1.408575	0.289814
C	0.402852	-1.521001	0.262772
C	-1.828162	-0.347962	-0.214874
C	-3.128390	-0.721655	0.030510
C	1.191551	-0.454873	0.693504
C	1.043582	-2.644659	-0.230917
C	2.575065	-0.497769	0.614666
C	2.418200	-2.725655	-0.314819
C	3.177096	-1.649710	0.104187
C	-4.216013	-2.698757	1.088581
C	2.858494	1.706034	1.464962
C	-4.555494	1.139262	0.094342
C	2.238944	2.578466	0.392409
C	1.914816	2.874134	-1.942542
C	2.885313	3.945219	-2.377630
H	0.689210	0.406485	1.111850
H	2.888183	-3.613401	-0.716564
H	-4.729061	-2.195745	1.905557
H	-3.840041	-3.653379	1.440473
H	-4.916163	-2.874887	0.275522
H	2.132232	1.564832	2.270559
H	3.693555	2.264979	1.891551
H	-3.943467	1.484764	0.929976
H	0.939875	3.295324	-1.696633
H	1.774810	2.134018	-2.727383
H	2.495546	4.430486	-3.272570
H	3.019150	4.712655	-1.615950
H	3.859289	3.523983	-2.625244

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	1.706472
Cl2	C20	1.722356
F3	C17	1.337778
F4	C23	1.338674
F5	C23	1.344196
O6	C18	1.349093
O6	C22	1.406449
O7	C15	1.344264
O7	C23	1.379974
O8	C25	1.442950
O8	C24	1.313991
O9	C24	1.207318
N10	C15	1.341257
N10	N11	1.328590
N10	C21	1.446669
N11	C12	1.320973
C12	C13	1.463059
C12	C14	1.405850
C13	C17	1.384511
C13	C16	1.394348
C14	C15	1.374937
C16	C18	1.386422
C16	H27	1.081341
C17	C19	1.379556
C18	C20	1.396423
C19	C20	1.381719
C19	H28	1.081839
C21	H30	1.084659
C21	H29	1.087975
C21	H31	1.087335
C22	H32	1.093792
C22	C24	1.515041
C22	H33	1.091661
C23	H34	1.091894
C25	C26	1.509433
C25	H36	1.087818
C25	H35	1.090129
C26	H39	1.089670
C26	H37	1.090101
C26	H38	1.089508

Solvation input


CPCM Dielectric	-0.03982652Eh
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	-2209.91840837	Eh
Nuclear Repulsion	2798.81081643	Eh
Electronic Energy	-5008.72922479	Eh
One Electron Energy	-8608.97133101	Eh
Two Electron Energy	3600.24210621	Eh
Potential Energy	-4413.62397500	Eh
Kinetic Energy	2203.70556664	Eh
Virial Ratio	2.00281927
Dispersion correction	-0.020683661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22292	-9.09240	-0.86948
y	12.48047	-12.35985	0.12063
z	0.44748	0.10365	0.55113
μ [Debye]			2.63453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91840837	Eh
Final Single Point Energy	-2209.93909203
CPCM Dielectric	-0.03982652	Eh
Nuclear Repulsion	2798.81081643	Eh
Dispersion correction	-0.020683661	Eh

Report data

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