pyraflufen-ethyl_CONF32_water

Title:	pyraflufen-ethyl_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362588
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_CONF32_water
Cl	-1.009982	1.036382	-1.453759
Cl	4.886197	-2.002473	0.636575
F	0.303421	-3.780425	-0.371166
F	-3.817956	2.015244	-0.106438
F	-5.098192	0.573004	0.855198
O	3.451189	0.433905	1.065610
O	-4.086209	0.010496	-1.058082
O	1.762126	3.349498	-0.034327
O	2.947936	1.860392	-1.217082
N	-3.097241	-1.744277	0.184252
N	-1.899904	-2.187244	0.540974
C	-1.017268	-1.322229	0.068997
C	0.424149	-1.507625	0.235464
C	-1.678565	-0.282384	-0.605715
C	-3.012056	-0.591813	-0.502772
C	1.232432	-0.432047	0.603620
C	1.037992	-2.728166	0.006302
C	2.608350	-0.562582	0.719111
C	2.401785	-2.898177	0.130411
C	3.181231	-1.813955	0.484919
C	-4.288023	-2.457805	0.590587
C	2.933254	1.735758	1.184053
C	-4.691373	1.022556	-0.348422
C	2.551341	2.303663	-0.168634
C	1.357622	4.063181	-1.221169
C	0.246911	5.003081	-0.834075
H	0.748309	0.510289	0.820314
H	2.849342	-3.864431	-0.061144
H	-5.107382	-2.227836	-0.082647
H	-4.569722	-2.195123	1.607711
H	-4.085506	-3.523007	0.539328
H	2.103816	1.796768	1.893417
H	3.742708	2.348236	1.588421
H	-5.536636	1.386053	-0.926818
H	1.023481	3.357921	-1.982951
H	2.218937	4.604419	-1.616557
H	-0.625299	4.460360	-0.469167
H	0.563380	5.713940	-0.071010
H	-0.057348	5.571354	-1.712416

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	1.704502
Cl2	C20	1.722048
F3	C17	1.337657
F4	C23	1.344189
F5	C23	1.347702
O6	C22	1.406096
O6	C18	1.350343
O7	C23	1.376265
O7	C15	1.350907
O8	C24	1.317069
O8	C25	1.442762
O9	C24	1.205413
N10	N11	1.325551
N10	C21	1.446441
N10	C15	1.344408
N11	C12	1.322898
C12	C13	1.462794
C12	C14	1.404930
C13	C16	1.394894
C13	C17	1.385294
C14	C15	1.372786
C16	H27	1.081355
C16	C18	1.386913
C17	C19	1.379941
C18	C20	1.396056
C19	H28	1.081965
C19	C20	1.381575
C21	H31	1.085493
C21	H30	1.087611
C21	H29	1.085117
C22	C24	1.515960
C22	H32	1.093109
C22	H33	1.092638
C23	H34	1.086803
C25	H36	1.091391
C25	H35	1.090575
C25	C26	1.505634
C26	H37	1.090162
C26	H39	1.089491
C26	H38	1.089835

Solvation input


CPCM Dielectric	-0.04223244Eh
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	-2209.92180802	Eh
Nuclear Repulsion	2817.07715297	Eh
Electronic Energy	-5026.99896099	Eh
One Electron Energy	-8646.79945230	Eh
Two Electron Energy	3619.80049131	Eh
Potential Energy	-4413.62443898	Eh
Kinetic Energy	2203.70263095	Eh
Virial Ratio	2.00282215
Dispersion correction	-0.020793802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53374	0.49298	-3.04076
y	19.44216	-17.61889	1.82327
z	0.74770	-0.25448	0.49322
μ [Debye]			9.09872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92180802	Eh
Final Single Point Energy	-2209.94260182
CPCM Dielectric	-0.04223244	Eh
Nuclear Repulsion	2817.07715297	Eh
Dispersion correction	-0.020793802	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License