pyraflufen-ethyl_CONF306_water

Title:	pyraflufen-ethyl_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362595
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_CONF306_water
Cl	-2.271170	-2.870309	-0.337247
Cl	4.687483	-1.892702	1.076056
F	-0.244856	-2.385153	1.864408
F	-6.426258	-1.190678	-0.289390
F	-5.544999	0.242830	1.067821
O	3.821749	0.111722	-0.773401
O	-4.437724	-0.465386	-0.735843
O	2.843349	3.403365	-1.693156
O	3.238227	2.533386	0.338848
N	-2.604269	0.955326	-0.317323
N	-1.303420	0.893683	-0.068095
C	-0.989284	-0.390593	0.010552
C	0.395440	-0.794792	0.255024
C	-2.129984	-1.177077	-0.215468
C	-3.142704	-0.270643	-0.414204
C	1.436503	-0.145116	-0.408695
C	0.726229	-1.776155	1.173032
C	2.763492	-0.464598	-0.164983
C	2.034514	-2.130615	1.430098
C	3.047334	-1.472557	0.759694
C	-3.269902	2.225652	-0.515021
C	3.603688	1.202897	-1.631270
C	-5.282833	-0.831024	0.296572
C	3.203957	2.445305	-0.862630
C	2.499913	4.698637	-1.157775
C	3.724682	5.540420	-0.892681
H	1.172460	0.611495	-1.134977
H	2.258357	-2.898607	2.158345
H	-4.126893	2.320258	0.145307
H	-3.593931	2.334729	-1.547773
H	-2.559268	3.010908	-0.280917
H	4.560778	1.399053	-2.119947
H	2.882329	0.980846	-2.422788
H	-4.898257	-1.637322	0.922671
H	1.890238	4.580243	-0.261743
H	1.878471	5.152066	-1.927126
H	3.405808	6.529594	-0.563307
H	4.355422	5.118610	-0.110973
H	4.322823	5.667867	-1.794534

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	1.703467
Cl2	C20	1.722410
F3	C17	1.338613
F4	C23	1.334213
F5	C23	1.347857
O6	C18	1.349898
O6	C22	1.405045
O7	C23	1.383395
O7	C15	1.348500
O8	C24	1.318215
O8	C25	1.443021
O9	C24	1.205190
N10	N11	1.325942
N10	C15	1.342497
N10	C21	1.447715
N11	C12	1.324474
C12	C13	1.463080
C12	C14	1.403866
C13	C16	1.395139
C13	C17	1.383920
C14	C15	1.373579
C16	C18	1.386493
C16	H27	1.081510
C17	C19	1.379614
C18	C20	1.396988
C19	C20	1.381407
C19	H28	1.081786
C21	H30	1.087874
C21	H31	1.084635
C21	H29	1.086010
C22	C24	1.514652
C22	H33	1.093694
C22	H32	1.092384
C23	H34	1.090878
C25	C26	1.509613
C25	H36	1.087975
C25	H35	1.090227
C26	H37	1.090244
C26	H38	1.089415
C26	H39	1.089658

Solvation input


CPCM Dielectric	-0.03920497Eh
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	-2209.92063487	Eh
Nuclear Repulsion	2721.83946172	Eh
Electronic Energy	-4931.76009659	Eh
One Electron Energy	-8455.77837018	Eh
Two Electron Energy	3524.01827359	Eh
Potential Energy	-4413.61757467	Eh
Kinetic Energy	2203.69693981	Eh
Virial Ratio	2.00282421
Dispersion correction	-0.019080479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94476	-19.80417	-0.85942
y	40.75111	-38.81653	1.93458
z	-11.67409	10.01345	-1.66064
μ [Debye]			6.83877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92063487	Eh
Final Single Point Energy	-2209.93971534
CPCM Dielectric	-0.03920497	Eh
Nuclear Repulsion	2721.83946172	Eh
Dispersion correction	-0.019080479	Eh

Report data

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