pyraflufen-ethyl_CONF7_water

Title:	pyraflufen-ethyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362556
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_CONF7_water
Cl	-1.335478	0.613055	-2.360673
Cl	4.990910	-1.680311	-0.299955
F	0.408030	-3.720776	-0.212732
F	-3.744826	2.016244	-0.710732
F	-4.804379	0.934781	0.816944
O	3.509192	0.759537	-0.447683
O	-4.225048	-0.140987	-1.055458
O	2.351604	2.048688	1.539247
O	1.641593	3.730112	0.236246
N	-2.960445	-1.552581	0.364910
N	-1.703534	-1.918298	0.574403
C	-0.960256	-1.235548	-0.281346
C	0.496090	-1.368361	-0.317434
C	-1.774503	-0.402495	-1.065173
C	-3.048717	-0.629779	-0.607894
C	1.292548	-0.226086	-0.396315
C	1.132557	-2.596993	-0.251996
C	2.677104	-0.301124	-0.392613
C	2.507584	-2.709351	-0.245153
C	3.273242	-1.560898	-0.313213
C	-4.022146	-2.100320	1.179987
C	2.980233	2.029602	-0.741898
C	-4.658674	1.050200	-0.516741
C	2.245580	2.697688	0.400473
C	1.561232	2.492628	2.662114
C	0.136160	2.001866	2.558277
H	0.789879	0.729430	-0.441063
H	2.972894	-3.684716	-0.196080
H	-3.837154	-3.160647	1.324045
H	-4.975591	-1.980393	0.676224
H	-4.058988	-1.607886	2.149100
H	3.831272	2.661020	-1.006007
H	2.316623	2.007615	-1.612527
H	-5.604325	1.312273	-0.983858
H	1.611025	3.578037	2.750334
H	2.057182	2.062498	3.529445
H	-0.401370	2.289410	3.462432
H	-0.391978	2.435122	1.709354
H	0.092887	0.915394	2.476806

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	1.703645
Cl2	C20	1.721865
F3	C17	1.337673
F4	C23	1.343872
F5	C23	1.346576
O6	C22	1.406920
O6	C18	1.349224
O7	C23	1.377379
O7	C15	1.350180
O8	C24	1.315009
O8	C25	1.443122
O9	C24	1.207340
N10	N11	1.325693
N10	C15	1.343765
N10	C21	1.446229
N11	C12	1.323222
C12	C14	1.404051
C12	C13	1.462835
C13	C16	1.394762
C13	C17	1.385247
C14	C15	1.372728
C16	C18	1.386593
C16	H27	1.080597
C17	C19	1.379627
C18	C20	1.395964
C19	C20	1.381958
C19	H28	1.081785
C21	H29	1.085941
C21	H31	1.087671
C21	H30	1.084996
C22	C24	1.513627
C22	H32	1.092112
C22	H33	1.094923
C23	H34	1.086801
C25	H36	1.087769
C25	H35	1.090126
C25	C26	1.510781
C26	H39	1.090381
C26	H38	1.089638
C26	H37	1.090466

Solvation input


CPCM Dielectric	-0.03804848Eh
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	-2209.91955943	Eh
Nuclear Repulsion	2840.63630387	Eh
Electronic Energy	-5050.55586330	Eh
One Electron Energy	-8693.31695480	Eh
Two Electron Energy	3642.76109150	Eh
Potential Energy	-4413.63561798	Eh
Kinetic Energy	2203.71605855	Eh
Virial Ratio	2.00281502
Dispersion correction	-0.021663297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63309	0.37033	-2.26277
y	9.73009	-9.69856	0.03154
z	17.39953	-16.73412	0.66541
μ [Debye]			5.99556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91955943	Eh
Final Single Point Energy	-2209.94122273
CPCM Dielectric	-0.03804848	Eh
Nuclear Repulsion	2840.63630387	Eh
Dispersion correction	-0.021663297	Eh

Report data

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