pyraflufen-ethyl_CONF300_water

Title:	pyraflufen-ethyl_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362599
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_CONF300_water
Cl	-2.291100	-1.564806	2.094822
Cl	4.661930	-1.948885	1.159877
F	-0.181828	-2.987697	0.313219
F	-6.383924	-0.494628	-0.160838
F	-5.485400	-1.066721	1.708817
O	3.789705	0.733563	0.673348
O	-4.411498	0.295766	0.329406
O	2.595663	3.419479	-1.295837
O	3.464004	1.455029	-1.949145
N	-2.518989	0.791152	-0.937430
N	-1.212172	0.557323	-0.985513
C	-0.947618	-0.292862	-0.007953
C	0.423765	-0.718743	0.269844
C	-2.120126	-0.599488	0.700278
C	-3.103849	0.122054	0.067652
C	1.438662	0.232866	0.349755
C	0.762871	-2.048154	0.445313
C	2.754059	-0.129785	0.598399
C	2.054719	-2.443314	0.726482
C	3.043349	-1.480130	0.806350
C	-3.156773	1.701416	-1.863309
C	3.551161	2.085815	0.368264
C	-5.219365	-0.821399	0.414180
C	3.202767	2.266732	-1.097219
C	2.196609	3.776956	-2.635185
C	3.340101	4.345096	-3.439840
H	1.154127	1.269391	0.229407
H	2.288055	-3.490423	0.866208
H	-3.992059	1.216892	-2.363014
H	-2.420201	1.988477	-2.606235
H	-3.509389	2.594131	-1.350892
H	2.791721	2.531788	1.016470
H	4.488996	2.611099	0.562493
H	-4.794388	-1.708065	-0.059426
H	1.418171	4.523388	-2.491139
H	1.745265	2.914389	-3.126666
H	3.773704	5.218152	-2.952677
H	4.128397	3.614015	-3.614021
H	2.959796	4.660727	-4.411557

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	1.704648
Cl2	C20	1.721777
F3	C17	1.338897
F4	C23	1.339262
F5	C23	1.344263
O6	C22	1.406615
O6	C18	1.350389
O7	C15	1.344856
O7	C23	1.381265
O8	C24	1.317896
O8	C25	1.442528
O9	C24	1.205357
N10	N11	1.328442
N10	C15	1.341620
N10	C21	1.446582
N11	C12	1.322281
C12	C13	1.462613
C12	C14	1.403704
C13	C17	1.383154
C13	C16	1.393543
C14	C15	1.374245
C16	C18	1.386942
C16	H27	1.081586
C17	C19	1.379884
C18	C20	1.396554
C19	C20	1.382567
C19	H28	1.081853
C21	H30	1.084842
C21	H31	1.088048
C21	H29	1.087277
C22	C24	1.517152
C22	H32	1.093532
C22	H33	1.092329
C23	H34	1.091368
C25	H35	1.088061
C25	C26	1.509247
C25	H36	1.090544
C26	H37	1.089755
C26	H38	1.089141
C26	H39	1.090178

Solvation input


CPCM Dielectric	-0.04182995Eh
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	-2209.91975857	Eh
Nuclear Repulsion	2738.48822474	Eh
Electronic Energy	-4948.40798331	Eh
One Electron Energy	-8489.00385691	Eh
Two Electron Energy	3540.59587360	Eh
Potential Energy	-4413.62150904	Eh
Kinetic Energy	2203.70175046	Eh
Virial Ratio	2.00282162
Dispersion correction	-0.019275752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.47706	-18.64365	-1.16659
y	35.20010	-32.74712	2.45298
z	-25.44386	24.38503	-1.05883
μ [Debye]			7.41018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91975857	Eh
Final Single Point Energy	-2209.93903433
CPCM Dielectric	-0.04182995	Eh
Nuclear Repulsion	2738.48822474	Eh
Dispersion correction	-0.019275752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License