pyraflufen-ethyl_CONF205_water

Title:	pyraflufen-ethyl_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362616
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_CONF205_water
Cl	-1.937500	-0.057013	2.263861
Cl	4.835309	-1.795455	1.430594
F	-0.123882	-2.504659	1.799533
F	-5.577087	-1.000073	-0.647383
F	-6.021003	0.483221	0.857520
O	4.049847	0.035226	-0.632279
O	-4.089250	0.571012	-0.116495
O	2.548499	2.868556	-2.120694
O	3.132818	2.537366	0.020684
N	-2.368482	-0.147374	-1.550851
N	-1.107082	-0.557316	-1.507640
C	-0.776106	-0.632469	-0.228297
C	0.590876	-0.962014	0.175359
C	-1.859764	-0.241796	0.572682
C	-2.858629	0.061359	-0.319787
C	1.659528	-0.340806	-0.469607
C	0.877404	-1.858142	1.189594
C	2.972578	-0.569916	-0.087092
C	2.172691	-2.129406	1.581742
C	3.213372	-1.481115	0.944143
C	-3.041685	0.085504	-2.811109
C	3.833702	0.970404	-1.661153
C	-5.052073	-0.294149	0.372334
C	3.134754	2.212060	-1.140080
C	1.718932	4.004690	-1.796411
C	0.351265	3.565595	-1.326883
H	1.418454	0.342064	-1.272714
H	2.365795	-2.842281	2.372299
H	-3.219192	1.147858	-2.962933
H	-3.986640	-0.448865	-2.846438
H	-2.399028	-0.284402	-3.602813
H	4.821796	1.256439	-2.027956
H	3.286573	0.536466	-2.502486
H	-4.686489	-0.980837	1.137261
H	1.647550	4.562541	-2.727552
H	2.216212	4.637953	-1.061408
H	-0.139139	2.935044	-2.068886
H	0.390025	3.026103	-0.381088
H	-0.271084	4.448189	-1.177337

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	1.703019
Cl2	C20	1.722244
F3	C17	1.338874
F4	C23	1.346771
F5	C23	1.333617
O6	C18	1.350531
O6	C22	1.407074
O7	C15	1.347406
O7	C23	1.383649
O8	C25	1.443656
O8	C24	1.317682
O9	C24	1.205488
N10	C21	1.447648
N10	C15	1.341392
N10	N11	1.327045
N11	C12	1.323598
C12	C14	1.403035
C12	C13	1.462935
C13	C16	1.394237
C13	C17	1.383408
C14	C15	1.373366
C16	H27	1.081392
C16	C18	1.386690
C17	C19	1.380265
C18	C20	1.397037
C19	C20	1.381966
C19	H28	1.081878
C21	H29	1.087729
C21	H31	1.084727
C21	H30	1.086158
C22	C24	1.517154
C22	H33	1.093386
C22	H32	1.092104
C23	H34	1.091011
C25	H36	1.090201
C25	H35	1.087804
C25	C26	1.511216
C26	H38	1.089533
C26	H39	1.090254
C26	H37	1.090256

Solvation input


CPCM Dielectric	-0.03858310Eh
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	-2209.91965467	Eh
Nuclear Repulsion	2786.74241087	Eh
Electronic Energy	-4996.66206554	Eh
One Electron Energy	-8585.11021219	Eh
Two Electron Energy	3588.44814665	Eh
Potential Energy	-4413.62110401	Eh
Kinetic Energy	2203.70144935	Eh
Virial Ratio	2.00282171
Dispersion correction	-0.021001389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28579	-9.49075	-1.20496
y	22.40196	-21.59485	0.80711
z	-24.84191	22.39983	-2.44208
μ [Debye]			7.21939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91965467	Eh
Final Single Point Energy	-2209.94065605
CPCM Dielectric	-0.0385831	Eh
Nuclear Repulsion	2786.74241087	Eh
Dispersion correction	-0.021001389	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License