pyraflufen-ethyl_CONF129_water

Title:	pyraflufen-ethyl_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362637
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_CONF129_water
Cl	-1.305575	1.544042	-0.195415
Cl	4.823567	-1.782858	-0.308224
F	0.103496	-3.395349	-0.845404
F	-5.687039	1.613879	-0.429618
F	-5.444635	-0.412804	-1.152903
O	3.541630	0.415549	0.994885
O	-4.246152	0.344421	0.570704
O	2.603211	2.094466	-0.800463
O	1.934144	3.597829	0.722758
N	-3.089424	-1.685867	0.879108
N	-1.857205	-2.174586	0.844289
C	-1.062751	-1.181405	0.478053
C	0.378960	-1.357037	0.307339
C	-1.817185	-0.010339	0.289289
C	-3.111365	-0.383785	0.553633
C	1.263468	-0.388383	0.781974
C	0.914659	-2.454126	-0.349173
C	2.631825	-0.493693	0.585549
C	2.273058	-2.604661	-0.536186
C	3.125811	-1.622082	-0.070505
C	-4.205239	-2.502340	1.308574
C	3.097902	1.662855	1.471439
C	-4.786091	0.658279	-0.664974
C	2.471811	2.559603	0.421254
C	2.046698	2.844527	-1.900549
C	2.995102	3.914387	-2.384627
H	0.853565	0.447296	1.332562
H	2.657497	-3.472656	-1.055311
H	-4.559833	-2.189865	2.288712
H	-3.861183	-3.529506	1.365166
H	-5.020687	-2.444767	0.593344
H	2.408274	1.572117	2.315292
H	3.987441	2.172415	1.847168
H	-4.052508	0.993454	-1.400962
H	1.080963	3.264016	-1.617395
H	1.875886	2.099017	-2.674370
H	2.562811	4.392203	-3.264119
H	3.162512	4.687596	-1.635603
H	3.957329	3.492642	-2.674378

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	1.706688
Cl2	C20	1.721840
F3	C17	1.337958
F4	C23	1.334268
F5	C23	1.348693
O6	C18	1.349823
O6	C22	1.407043
O7	C15	1.348450
O7	C23	1.384536
O8	C25	1.443083
O8	C24	1.313853
O9	C24	1.207437
N10	N11	1.326055
N10	C21	1.447796
N10	C15	1.342324
N11	C12	1.323516
C12	C14	1.405773
C12	C13	1.462368
C13	C17	1.386213
C13	C16	1.394964
C14	C15	1.372677
C16	C18	1.386389
C16	H27	1.081447
C17	C19	1.379450
C18	C20	1.395597
C19	C20	1.381849
C19	H28	1.081989
C21	H30	1.084734
C21	H29	1.088140
C21	H31	1.086197
C22	H32	1.093576
C22	C24	1.516257
C22	H33	1.091835
C23	H34	1.091863
C25	H35	1.090317
C25	C26	1.509438
C25	H36	1.088008
C26	H39	1.089819
C26	H37	1.090271
C26	H38	1.089456

Solvation input


CPCM Dielectric	-0.03675876Eh
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	-2209.91867828	Eh
Nuclear Repulsion	2793.96838539	Eh
Electronic Energy	-5003.88706367	Eh
One Electron Energy	-8599.16826995	Eh
Two Electron Energy	3595.28120628	Eh
Potential Energy	-4413.60550074	Eh
Kinetic Energy	2203.68682246	Eh
Virial Ratio	2.00282792
Dispersion correction	-0.020923112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47923	-11.16285	-0.68363
y	13.29617	-13.19854	0.09763
z	-1.05724	0.57459	-0.48266
μ [Debye]			2.14151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91867828	Eh
Final Single Point Energy	-2209.9396014
CPCM Dielectric	-0.03675876	Eh
Nuclear Repulsion	2793.96838539	Eh
Dispersion correction	-0.020923112	Eh

Report data

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