pyraflufen-ethyl_CONF10_water

Title:	pyraflufen-ethyl_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362648
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_CONF10_water
Cl	-1.110369	0.424165	-2.324005
Cl	5.024707	-1.867519	0.277006
F	0.395829	-3.807887	0.261242
F	-3.505475	2.034626	-0.862038
F	-4.714274	1.108070	0.659662
O	3.609204	0.575361	-0.215567
O	-4.078913	-0.114051	-1.102528
O	1.462593	3.351834	0.221381
O	2.405420	2.033424	1.774866
N	-2.943043	-1.482115	0.462872
N	-1.714279	-1.887522	0.752562
C	-0.904821	-1.301226	-0.115631
C	0.546236	-1.479520	-0.064133
C	-1.646204	-0.486005	-0.986839
C	-2.946993	-0.623540	-0.570881
C	1.375470	-0.367724	-0.208421
C	1.147999	-2.706929	0.157865
C	2.754742	-0.464442	-0.106400
C	2.517614	-2.841829	0.262411
C	3.314773	-1.720347	0.133684
C	-4.063371	-1.906670	1.274078
C	3.076018	1.839972	-0.525964
C	-4.480400	1.128531	-0.666917
C	2.282722	2.407000	0.635277
C	0.532609	3.928140	1.162097
C	-0.681305	3.045637	1.337621
H	0.898123	0.584946	-0.387360
H	2.954527	-3.815690	0.439641
H	-3.890525	-2.930502	1.590222
H	-4.978044	-1.872950	0.690669
H	-4.169413	-1.273983	2.152445
H	3.928915	2.494716	-0.716125
H	2.472650	1.817707	-1.437828
H	-5.379236	1.407101	-1.210853
H	0.257238	4.883356	0.720197
H	1.030535	4.127538	2.111195
H	-1.402027	3.558334	1.975058
H	-1.166150	2.842616	0.382822
H	-0.437469	2.095111	1.811716

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	1.703978
Cl2	C20	1.722230
F3	C17	1.337369
F4	C23	1.345199
F5	C23	1.347192
O6	C22	1.407080
O6	C18	1.350264
O7	C23	1.376575
O7	C15	1.350359
O8	C24	1.317814
O8	C25	1.442895
O9	C24	1.205519
N10	C15	1.343805
N10	N11	1.325947
N10	C21	1.446871
N11	C12	1.323905
C12	C14	1.404720
C12	C13	1.462876
C13	C17	1.384895
C13	C16	1.394467
C14	C15	1.372585
C16	C18	1.386418
C16	H27	1.080490
C17	C19	1.380208
C18	C20	1.395913
C19	H28	1.081993
C19	C20	1.381939
C21	H30	1.085417
C21	H29	1.085382
C21	H31	1.087689
C22	H32	1.091918
C22	H33	1.093638
C22	C24	1.516351
C23	H34	1.086910
C25	H35	1.087907
C25	H36	1.090173
C25	C26	1.511029
C26	H38	1.089924
C26	H39	1.089826
C26	H37	1.090240

Solvation input


CPCM Dielectric	-0.04051956Eh
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	-2209.91998119	Eh
Nuclear Repulsion	2851.53048167	Eh
Electronic Energy	-5061.45046286	Eh
One Electron Energy	-8715.36746019	Eh
Two Electron Energy	3653.91699733	Eh
Potential Energy	-4413.62646081	Eh
Kinetic Energy	2203.70647962	Eh
Virial Ratio	2.00281957
Dispersion correction	-0.022129722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30351	4.22580	-3.07770
y	16.04224	-14.35400	1.68823
z	10.57236	-11.50897	-0.93661
μ [Debye]			9.23468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91998119	Eh
Final Single Point Energy	-2209.94211091
CPCM Dielectric	-0.04051956	Eh
Nuclear Repulsion	2851.53048167	Eh
Dispersion correction	-0.022129722	Eh

Report data

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