pyraflufen-ethyl_CONF14_water

Title:	pyraflufen-ethyl_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362634
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_CONF14_water
Cl	-2.313691	-2.470627	1.191295
Cl	4.734429	-1.606051	0.863767
F	0.123785	-2.962458	-0.584647
F	-5.233983	1.244216	0.721371
F	-4.768358	-0.489673	1.909211
O	3.505462	0.958927	1.113138
O	-4.537332	-0.613516	-0.312455
O	3.232901	2.153546	-1.210064
O	2.382918	4.030837	-0.322041
N	-2.664211	0.658325	-1.012457
N	-1.340646	0.638701	-0.938156
C	-1.014753	-0.415709	-0.207113
C	0.388706	-0.721461	0.075303
C	-2.174030	-1.088431	0.207947
C	-3.209586	-0.362299	-0.327546
C	1.255317	0.287019	0.496690
C	0.911909	-1.989278	-0.112391
C	2.600141	0.035758	0.725640
C	2.236950	-2.282197	0.135967
C	3.074048	-1.267253	0.557314
C	-3.338932	1.713171	-1.736092
C	3.131708	2.314442	1.144542
C	-5.279421	-0.102719	0.728470
C	2.863682	2.928518	-0.214389
C	2.951934	2.571594	-2.562413
C	1.529921	2.246520	-2.952659
H	0.839837	1.274293	0.649445
H	2.613483	-3.284637	-0.018844
H	-4.317469	1.374130	-2.059801
H	-2.750182	1.960369	-2.613765
H	-3.448390	2.600213	-1.116511
H	2.268445	2.497722	1.790376
H	3.975274	2.848296	1.587229
H	-6.303213	-0.449954	0.617051
H	3.658546	2.011505	-3.171031
H	3.173041	3.632285	-2.680813
H	1.385179	2.507201	-4.001361
H	1.321322	1.182590	-2.842536
H	0.802554	2.808768	-2.368377

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	1.702041
Cl2	C20	1.722081
F3	C17	1.338374
F4	C23	1.347720
F5	C23	1.343528
O6	C18	1.349815
O6	C22	1.406449
O7	C23	1.376639
O7	C15	1.351387
O8	C25	1.443106
O8	C24	1.314638
O9	C24	1.207406
N10	N11	1.325794
N10	C21	1.446235
N10	C15	1.344697
N11	C12	1.323786
C12	C13	1.463878
C12	C14	1.403123
C13	C17	1.384316
C13	C16	1.394853
C14	C15	1.373462
C16	C18	1.387120
C16	H27	1.081974
C17	C19	1.379571
C18	C20	1.396696
C19	H28	1.081956
C19	C20	1.381440
C21	H31	1.087522
C21	H30	1.085377
C21	H29	1.085021
C22	H33	1.092051
C22	C24	1.515131
C22	H32	1.093579
C23	H34	1.086801
C25	H36	1.089941
C25	C26	1.509995
C25	H35	1.087849
C26	H37	1.090266
C26	H38	1.089765
C26	H39	1.089298

Solvation input


CPCM Dielectric	-0.03717040Eh
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	-2209.91989432	Eh
Nuclear Repulsion	2808.13962916	Eh
Electronic Energy	-5018.05952349	Eh
One Electron Energy	-8628.68990076	Eh
Two Electron Energy	3610.63037727	Eh
Potential Energy	-4413.62786778	Eh
Kinetic Energy	2203.70797346	Eh
Virial Ratio	2.00281885
Dispersion correction	-0.021360006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.13627	-10.87839	-1.74212
y	27.22628	-26.50684	0.71944
z	-20.02970	18.87544	-1.15426
μ [Debye]			5.61783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91989432	Eh
Final Single Point Energy	-2209.94125433
CPCM Dielectric	-0.0371704	Eh
Nuclear Repulsion	2808.13962916	Eh
Dispersion correction	-0.021360006	Eh

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