pyraflufen-ethyl_CONF62_water

Title:	pyraflufen-ethyl_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362559
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_CONF62_water
Cl	-1.133636	1.499660	-0.551384
Cl	4.833126	-2.123743	0.038885
F	0.049189	-3.526107	-0.549477
F	-5.238325	-0.555369	-1.167451
F	-4.033325	1.122236	-1.770835
O	3.619539	0.310885	0.957640
O	-4.126567	0.591632	0.399507
O	2.003273	3.321547	0.018307
O	2.979406	1.766561	-1.264202
N	-3.079151	-1.456087	0.949834
N	-1.876511	-2.013615	0.960404
C	-1.037374	-1.118329	0.464638
C	0.397612	-1.380587	0.355103
C	-1.733313	0.052812	0.120965
C	-3.042120	-0.211597	0.443374
C	1.316769	-0.405106	0.738074
C	0.895492	-2.580350	-0.127025
C	2.683914	-0.606256	0.626781
C	2.249984	-2.829782	-0.214341
C	3.139020	-1.840403	0.162079
C	-4.232701	-2.200421	1.405785
C	3.204534	1.644966	1.125362
C	-4.826136	0.666912	-0.785653
C	2.715347	2.233240	-0.184023
C	1.515064	4.039892	-1.134823
C	0.580410	5.115617	-0.647830
H	0.933793	0.518249	1.149247
H	2.604825	-3.780358	-0.590041
H	-3.930750	-2.826735	2.239349
H	-4.628559	-2.828435	0.610752
H	-5.005000	-1.518253	1.746428
H	2.464041	1.762103	1.920749
H	4.091025	2.202959	1.435345
H	-5.673595	1.330091	-0.636113
H	1.002516	3.349968	-1.806943
H	2.363765	4.465693	-1.672691
H	0.193791	5.660807	-1.508417
H	-0.270701	4.697316	-0.110086
H	1.085672	5.831184	0.000110

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	1.704416
Cl2	C20	1.722049
F3	C17	1.337591
F4	C23	1.345229
F5	C23	1.344043
O6	C22	1.407172
O6	C18	1.351299
O7	C15	1.350232
O7	C23	1.378284
O8	C24	1.316206
O8	C25	1.443633
O9	C24	1.205945
N10	N11	1.325629
N10	C21	1.446583
N10	C15	1.344109
N11	C12	1.323432
C12	C13	1.462861
C12	C14	1.404996
C13	C16	1.393944
C13	C17	1.385555
C14	C15	1.373621
C16	C18	1.386338
C16	H27	1.080888
C17	C19	1.380032
C18	C20	1.395059
C19	C20	1.382370
C19	H28	1.081969
C21	H29	1.085483
C21	H31	1.085282
C21	H30	1.087742
C22	C24	1.516529
C22	H32	1.093019
C22	H33	1.092388
C23	H34	1.086442
C25	C26	1.505963
C25	H36	1.091285
C25	H35	1.091076
C26	H39	1.089565
C26	H37	1.089640
C26	H38	1.090199

Solvation input


CPCM Dielectric	-0.04278617Eh
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	-2209.92112388	Eh
Nuclear Repulsion	2817.18872902	Eh
Electronic Energy	-5027.10985290	Eh
One Electron Energy	-8647.14963725	Eh
Two Electron Energy	3620.03978434	Eh
Potential Energy	-4413.62782208	Eh
Kinetic Energy	2203.70669819	Eh
Virial Ratio	2.00281999
Dispersion correction	-0.020884947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84437	-1.97606	-2.82043
y	21.43145	-19.27785	2.15360
z	6.94726	-5.48253	1.46473
μ [Debye]			9.75808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92112388	Eh
Final Single Point Energy	-2209.94200883
CPCM Dielectric	-0.04278617	Eh
Nuclear Repulsion	2817.18872902	Eh
Dispersion correction	-0.020884947	Eh

Report data

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