pyraflufen-ethyl_CONF338_water

Title:	pyraflufen-ethyl_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362583
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_CONF338_water
Cl	-2.385472	-2.102140	2.111145
Cl	4.377579	-1.140827	0.269958
F	-0.171568	-3.266458	0.367985
F	-5.637018	0.917703	0.587122
F	-4.890312	-0.121783	2.315834
O	2.871976	1.173887	-0.454125
O	-5.011095	-1.221776	0.374148
O	4.605455	2.972423	-0.822551
O	3.199060	4.394210	-1.826803
N	-3.420892	-0.398469	-1.175301
N	-2.107741	-0.336092	-1.346598
C	-1.558548	-0.907231	-0.286664
C	-0.104317	-0.973520	-0.141364
C	-2.556767	-1.344181	0.596789
C	-3.736592	-0.988465	-0.009695
C	0.674228	0.160992	-0.373000
C	0.543543	-2.147938	0.197589
C	2.055404	0.124041	-0.254623
C	1.914853	-2.218476	0.335964
C	2.663733	-1.080532	0.110302
C	-4.316203	0.154183	-2.168017
C	2.327495	2.358516	-0.984854
C	-5.606603	-0.286378	1.190827
C	3.428405	3.351367	-1.262037
C	5.727795	3.856522	-1.025892
C	6.944677	3.188311	-0.441084
H	0.169501	1.081603	-0.633506
H	2.389910	-3.154315	0.599324
H	-4.459490	1.222557	-2.013636
H	-5.277938	-0.350003	-2.125153
H	-3.883567	-0.008630	-3.151778
H	1.794329	2.174489	-1.923503
H	1.621783	2.829304	-0.290248
H	-6.613704	-0.626762	1.418040
H	5.528650	4.810472	-0.535250
H	5.854489	4.039318	-2.094067
H	7.806173	3.841442	-0.577167
H	6.830870	3.005957	0.627563
H	7.163265	2.242076	-0.936289

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	1.702092
Cl2	C20	1.722322
F3	C17	1.338471
F4	C23	1.347292
F5	C23	1.343802
O6	C18	1.344904
O6	C22	1.407650
O7	C15	1.351343
O7	C23	1.377158
O8	C25	1.443131
O8	C24	1.312324
O9	C24	1.207924
N10	N11	1.325745
N10	C21	1.446545
N10	C15	1.344023
N11	C12	1.323357
C12	C13	1.462974
C12	C14	1.402803
C13	C16	1.395315
C13	C17	1.383427
C14	C15	1.373442
C16	C18	1.386732
C16	H27	1.081729
C17	C19	1.380078
C18	C20	1.397938
C19	C20	1.380819
C19	H28	1.082050
C21	H31	1.086953
C21	H29	1.088939
C21	H30	1.086727
C22	H33	1.096425
C22	H32	1.095077
C22	C24	1.508173
C23	H34	1.087078
C25	H36	1.091084
C25	C26	1.506422
C25	H35	1.091059
C26	H37	1.089621
C26	H38	1.090051
C26	H39	1.090124

Solvation input


CPCM Dielectric	-0.03997435Eh
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	-2209.92068567	Eh
Nuclear Repulsion	2686.40230850	Eh
Electronic Energy	-4896.32299418	Eh
One Electron Energy	-8385.12119238	Eh
Two Electron Energy	3488.79819820	Eh
Potential Energy	-4413.63330837	Eh
Kinetic Energy	2203.71262270	Eh
Virial Ratio	2.00281709
Dispersion correction	-0.018176224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.03765	-26.60369	-1.56605
y	26.46335	-26.04185	0.42150
z	-17.22348	16.77954	-0.44394
μ [Debye]			4.27389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92068567	Eh
Final Single Point Energy	-2209.9388619
CPCM Dielectric	-0.03997435	Eh
Nuclear Repulsion	2686.4023085	Eh
Dispersion correction	-0.018176224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License