pyraflufen-ethyl_CONF286_water

Title:	pyraflufen-ethyl_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362604
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_CONF286_water
Cl	-1.961234	-1.400171	-1.920280
Cl	4.676671	-2.277926	0.227675
F	-0.278854	-3.076600	0.024837
F	-6.228994	-0.385645	-1.103120
F	-5.642389	-0.881845	0.920831
O	3.852342	0.398614	0.784566
O	-4.307510	0.315880	-0.406744
O	2.795410	3.723905	0.117302
O	3.215068	2.035986	-1.300576
N	-2.669623	0.650080	1.250598
N	-1.399953	0.360610	1.506605
C	-0.978007	-0.402284	0.510853
C	0.405989	-0.870920	0.447287
C	-2.008360	-0.591031	-0.422278
C	-3.075912	0.098751	0.096187
C	1.458141	0.018620	0.659622
C	0.714106	-2.193813	0.186253
C	2.779517	-0.397888	0.594073
C	2.016009	-2.644194	0.113302
C	3.042529	-1.741632	0.316112
C	-3.439335	1.508468	2.126040
C	3.640226	1.761984	1.050720
C	-5.193374	-0.744272	-0.342553
C	3.190837	2.505348	-0.190753
C	2.349500	4.599948	-0.938563
C	3.499184	5.230663	-1.686049
H	1.203157	1.048788	0.868145
H	2.223313	-3.686740	-0.088132
H	-4.337969	1.003597	2.470188
H	-3.713591	2.430313	1.617711
H	-2.820167	1.748009	2.983887
H	2.944218	1.923936	1.878993
H	4.605910	2.166175	1.362248
H	-4.776792	-1.694679	-0.679780
H	1.762908	5.358629	-0.424800
H	1.681702	4.057907	-1.609216
H	4.074744	4.503205	-2.256476
H	3.098197	5.960728	-2.389630
H	4.172418	5.757378	-1.010003

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	1.703214
Cl2	C20	1.722165
F3	C17	1.338409
F4	C23	1.334011
F5	C23	1.347843
O6	C22	1.405208
O6	C18	1.349688
O7	C15	1.347931
O7	C23	1.383039
O8	C24	1.317627
O8	C25	1.442615
O9	C24	1.205236
N10	N11	1.327175
N10	C15	1.342274
N10	C21	1.447648
N11	C12	1.323468
C12	C13	1.462568
C12	C14	1.402849
C13	C16	1.394056
C13	C17	1.383156
C14	C15	1.372688
C16	C18	1.387015
C16	H27	1.081547
C17	C19	1.379535
C18	C20	1.397171
C19	C20	1.381844
C19	H28	1.081875
C21	H31	1.084735
C21	H30	1.087848
C21	H29	1.086681
C22	H33	1.092230
C22	H32	1.093934
C22	C24	1.515188
C23	H34	1.091117
C25	H35	1.087952
C25	C26	1.509407
C25	H36	1.090659
C26	H39	1.089822
C26	H37	1.088968
C26	H38	1.090326

Solvation input


CPCM Dielectric	-0.03861656Eh
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	-2209.92075102	Eh
Nuclear Repulsion	2728.99081917	Eh
Electronic Energy	-4938.91157020	Eh
One Electron Energy	-8469.97090195	Eh
Two Electron Energy	3531.05933176	Eh
Potential Energy	-4413.63069617	Eh
Kinetic Energy	2203.70994514	Eh
Virial Ratio	2.00281834
Dispersion correction	-0.019062966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02655	-17.96487	-0.93833
y	37.59588	-35.31835	2.27753
z	5.04573	-3.77575	1.26999
μ [Debye]			7.04425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92075102	Eh
Final Single Point Energy	-2209.93981399
CPCM Dielectric	-0.03861656	Eh
Nuclear Repulsion	2728.99081917	Eh
Dispersion correction	-0.019062966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License