pyraflufen-ethyl_CONF86_water

Title:	pyraflufen-ethyl_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362549
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_CONF86_water
Cl	-2.020387	-0.988925	-2.077519
Cl	4.658103	-1.878121	0.189151
F	-0.224178	-2.853570	-0.453709
F	-5.613574	-0.772381	1.013881
F	-4.969615	-1.667839	-0.833498
O	3.658173	0.611196	1.174732
O	-4.414664	0.458673	-0.416589
O	3.217419	2.451786	-0.655308
O	2.299516	3.878459	0.807138
N	-2.818216	0.599111	1.326532
N	-1.554563	0.282692	1.571479
C	-1.097157	-0.329027	0.490033
C	0.307416	-0.730021	0.406246
C	-2.108728	-0.410077	-0.479262
C	-3.197090	0.190411	0.103891
C	1.299602	0.149272	0.842320
C	0.702518	-1.966528	-0.072323
C	2.643199	-0.187021	0.782007
C	2.030470	-2.335318	-0.146028
C	2.994431	-1.442455	0.279709
C	-3.620189	1.248741	2.340387
C	3.359354	1.906727	1.634334
C	-5.383680	-0.511849	-0.287308
C	2.883073	2.852894	0.550762
C	2.812454	3.260617	-1.779722
C	3.433987	2.669178	-3.017496
H	0.980096	1.110154	1.222354
H	2.304400	-3.312250	-0.521714
H	-4.394556	1.851095	1.872939
H	-2.973274	1.902446	2.918221
H	-4.078949	0.518980	3.005456
H	2.633686	1.904243	2.451572
H	4.292550	2.307004	2.036025
H	-6.288497	-0.155422	-0.772524
H	3.142126	4.289794	-1.629644
H	1.722660	3.254639	-1.843034
H	3.124472	3.257261	-3.881364
H	4.523429	2.692671	-2.970704
H	3.112326	1.639868	-3.181061

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	1.702144
Cl2	C20	1.722153
F3	C17	1.338306
F4	C23	1.346782
F5	C23	1.343907
O6	C22	1.406744
O6	C18	1.349650
O7	C15	1.351055
O7	C23	1.377541
O8	C25	1.443091
O8	C24	1.314260
O9	C24	1.207498
N10	N11	1.325496
N10	C15	1.343664
N10	C21	1.446749
N11	C12	1.323989
C12	C13	1.463093
C12	C14	1.403345
C13	C16	1.395618
C13	C17	1.383504
C14	C15	1.373020
C16	C18	1.386356
C16	H27	1.081575
C17	C19	1.380179
C18	C20	1.397062
C19	C20	1.381187
C19	H28	1.081931
C21	H30	1.086150
C21	H29	1.086730
C21	H31	1.088728
C22	H33	1.091985
C22	H32	1.092922
C22	C24	1.515323
C23	H34	1.086816
C25	H35	1.091060
C25	C26	1.506050
C25	H36	1.091648
C26	H38	1.090699
C26	H37	1.089912
C26	H39	1.090733

Solvation input


CPCM Dielectric	-0.03757741Eh
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	-2209.92111602	Eh
Nuclear Repulsion	2781.72953522	Eh
Electronic Energy	-4991.65065124	Eh
One Electron Energy	-8575.86113177	Eh
Two Electron Energy	3584.21048053	Eh
Potential Energy	-4413.62932592	Eh
Kinetic Energy	2203.70820989	Eh
Virial Ratio	2.00281930
Dispersion correction	-0.019649323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.18375	-15.64664	-1.46289
y	28.77401	-27.44919	1.32482
z	1.57912	-1.65990	-0.08078
μ [Debye]			5.02075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92111602	Eh
Final Single Point Energy	-2209.94076535
CPCM Dielectric	-0.03757741	Eh
Nuclear Repulsion	2781.72953522	Eh
Dispersion correction	-0.019649323	Eh

Report data

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