pyraflufen-ethyl_CONF73_water

Title:	pyraflufen-ethyl_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362554
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_CONF73_water
Cl	-1.042856	1.577467	0.147312
Cl	4.781495	-2.008484	1.247365
F	-0.066282	-3.250997	1.634373
F	-4.018547	1.687481	1.142186
F	-5.143264	-0.148164	1.074589
O	3.750047	-0.003310	-0.520164
O	-4.006141	0.484622	-0.742835
O	2.168804	3.109501	-1.138207
O	2.842586	2.211457	0.802678
N	-2.989692	-1.644428	-0.635198
N	-1.810483	-2.202417	-0.399089
C	-0.977147	-1.217513	-0.106207
C	0.432868	-1.447958	0.205867
C	-1.651700	0.014273	-0.154540
C	-2.943151	-0.309131	-0.490069
C	1.412480	-0.623061	-0.346415
C	0.843674	-2.449751	1.069188
C	2.753925	-0.772052	-0.029656
C	2.172096	-2.640596	1.390448
C	3.120752	-1.797498	0.843474
C	-4.139565	-2.467488	-0.938110
C	3.407717	1.134971	-1.271777
C	-4.755482	0.906436	0.332603
C	2.773187	2.201784	-0.400900
C	1.535261	4.231950	-0.489148
C	0.560589	4.838155	-1.464243
H	1.095582	0.130658	-1.053571
H	2.458997	-3.428966	2.073530
H	-4.578305	-2.868793	-0.027166
H	-3.821138	-3.287803	-1.573888
H	-4.883837	-1.884475	-1.470629
H	4.346064	1.533414	-1.663740
H	2.778719	0.898036	-2.133922
H	-5.617244	1.450431	-0.045029
H	2.307068	4.946505	-0.200401
H	1.026548	3.901955	0.416735
H	0.087582	5.701960	-0.997851
H	1.053487	5.179753	-2.373569
H	-0.225599	4.134077	-1.735515

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	1.704518
Cl2	C20	1.722124
F3	C17	1.337703
F4	C23	1.344816
F5	C23	1.346514
O6	C18	1.350489
O6	C22	1.406341
O7	C15	1.350512
O7	C23	1.376955
O8	C25	1.443103
O8	C24	1.316378
O9	C24	1.205616
N10	C15	1.343967
N10	N11	1.325758
N10	C21	1.446164
N11	C12	1.322976
C12	C13	1.462408
C12	C14	1.405224
C13	C16	1.394672
C13	C17	1.384801
C14	C15	1.372959
C16	C18	1.386365
C16	H27	1.081012
C17	C19	1.379976
C18	C20	1.395872
C19	C20	1.382007
C19	H28	1.081869
C21	H30	1.085599
C21	H31	1.085091
C21	H29	1.087822
C22	H33	1.093193
C22	H32	1.092194
C22	C24	1.516293
C23	H34	1.086817
C25	C26	1.506081
C25	H35	1.090711
C25	H36	1.090096
C26	H38	1.089271
C26	H39	1.089682
C26	H37	1.089686

Solvation input


CPCM Dielectric	-0.04277577Eh
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	-2209.92087889	Eh
Nuclear Repulsion	2818.91315966	Eh
Electronic Energy	-5028.83403855	Eh
One Electron Energy	-8650.62520263	Eh
Two Electron Energy	3621.79116408	Eh
Potential Energy	-4413.63539943	Eh
Kinetic Energy	2203.71452055	Eh
Virial Ratio	2.00281632
Dispersion correction	-0.020862741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42490	-2.17406	-2.59896
y	17.57355	-16.11666	1.45690
z	-16.40208	13.95452	-2.44756
μ [Debye]			9.80083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92087889	Eh
Final Single Point Energy	-2209.94174163
CPCM Dielectric	-0.04277577	Eh
Nuclear Repulsion	2818.91315966	Eh
Dispersion correction	-0.020862741	Eh

Report data

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