pyraflufen-ethyl_CONF126_water

Title:	pyraflufen-ethyl_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362639
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_CONF126_water
Cl	-2.306808	-1.832941	2.229852
Cl	4.635592	-1.962963	0.668619
F	-0.269753	-2.956070	0.249048
F	-5.023437	-1.966619	0.411436
F	-5.390465	-0.452940	-1.075442
O	3.717000	0.745494	0.614072
O	-4.515148	0.159162	0.888915
O	2.630854	3.628021	-1.158930
O	3.117864	1.570684	-1.911069
N	-2.688056	0.945771	-0.394744
N	-1.387654	0.735803	-0.543519
C	-1.064462	-0.249057	0.279733
C	0.325265	-0.687118	0.399816
C	-2.199994	-0.684655	0.978469
C	-3.221114	0.102896	0.506273
C	1.344070	0.261027	0.479968
C	0.680900	-2.024406	0.392076
C	2.677286	-0.113308	0.547298
C	1.994788	-2.434082	0.488582
C	2.986783	-1.474946	0.566171
C	-3.358969	1.942009	-1.199639
C	3.476532	2.114222	0.402618
C	-5.397303	-0.684727	0.252204
C	3.055604	2.387479	-1.027065
C	2.206474	4.081297	-2.461187
C	3.372154	4.463029	-3.341097
H	1.054641	1.303213	0.499711
H	2.240539	-3.487548	0.480479
H	-3.543037	1.567093	-2.204062
H	-2.728684	2.824495	-1.255867
H	-4.301303	2.218508	-0.738035
H	2.754904	2.530372	1.111727
H	4.427148	2.620548	0.583970
H	-6.388310	-0.516631	0.665802
H	1.581285	4.946876	-2.252675
H	1.580104	3.321091	-2.929055
H	4.006011	3.611527	-3.584547
H	2.984975	4.865531	-4.277413
H	3.985582	5.234614	-2.876458

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	1.701743
Cl2	C20	1.722564
F3	C17	1.338729
F4	C23	1.344759
F5	C23	1.347745
O6	C18	1.350187
O6	C22	1.405686
O7	C15	1.350594
O7	C23	1.376861
O8	C25	1.442716
O8	C24	1.317856
O9	C24	1.205194
N10	N11	1.325619
N10	C15	1.344032
N10	C21	1.445846
N11	C12	1.323687
C12	C13	1.462073
C12	C14	1.402644
C13	C16	1.394047
C13	C17	1.383790
C14	C15	1.373278
C16	C18	1.386407
C16	H27	1.081809
C17	C19	1.379656
C18	C20	1.396497
C19	C20	1.382033
C19	H28	1.081781
C21	H30	1.085911
C21	H31	1.085137
C21	H29	1.087800
C22	H32	1.093967
C22	C24	1.515204
C22	H33	1.092211
C23	H34	1.086929
C25	H35	1.087918
C25	C26	1.509560
C25	H36	1.090483
C26	H39	1.089737
C26	H37	1.089081
C26	H38	1.090231

Solvation input


CPCM Dielectric	-0.04214705Eh
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	-2209.92142812	Eh
Nuclear Repulsion	2758.03375205	Eh
Electronic Energy	-4967.95518017	Eh
One Electron Energy	-8529.22159603	Eh
Two Electron Energy	3561.26641586	Eh
Potential Energy	-4413.64098096	Eh
Kinetic Energy	2203.71955284	Eh
Virial Ratio	2.00281428
Dispersion correction	-0.019432569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13560	-16.21705	-2.08145
y	39.29812	-35.92526	3.37286
z	-19.38695	19.36012	-0.02683
μ [Debye]			10.07442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92142812	Eh
Final Single Point Energy	-2209.94086069
CPCM Dielectric	-0.04214705	Eh
Nuclear Repulsion	2758.03375205	Eh
Dispersion correction	-0.019432569	Eh

Report data

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