pyraflufen-ethyl_CONF199_water

Title:	pyraflufen-ethyl_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362621
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_CONF199_water
Cl	-2.036461	-1.035224	2.166553
Cl	4.947455	-1.641282	1.302943
F	0.127766	-3.054707	1.468439
F	-5.925884	0.763101	0.385396
F	-4.200204	1.767177	-0.459166
O	3.939921	0.266146	-0.586707
O	-4.233647	-0.449674	-0.200407
O	2.063846	3.015466	-1.770704
O	2.710943	2.539332	0.324598
N	-2.378918	-0.596075	-1.633766
N	-1.076909	-0.847413	-1.604919
C	-0.757747	-1.050261	-0.336252
C	0.637298	-1.246651	0.055750
C	-1.899996	-0.935345	0.471972
C	-2.915061	-0.639037	-0.404711
C	1.617905	-0.424452	-0.497270
C	1.035974	-2.210235	0.964275
C	2.948368	-0.523743	-0.121053
C	2.353757	-2.349674	1.351476
C	3.301903	-1.500184	0.813096
C	-3.073476	-0.368510	-2.882852
C	3.602591	1.272595	-1.511197
C	-4.592981	0.768862	0.354498
C	2.745539	2.344413	-0.864692
C	1.078760	3.972920	-1.328981
C	-0.210068	3.285686	-0.941301
H	1.292799	0.304962	-1.226067
H	2.634490	-3.115390	2.062236
H	-3.754078	-1.187689	-3.103561
H	-2.328216	-0.303327	-3.668182
H	-3.629302	0.564637	-2.848665
H	4.544969	1.723036	-1.830983
H	3.117428	0.865960	-2.403002
H	-4.187131	0.937979	1.353222
H	0.928944	4.624652	-2.186937
H	1.476763	4.576362	-0.513232
H	-0.949930	4.043515	-0.682048
H	-0.611535	2.696998	-1.766789
H	-0.088724	2.633498	-0.076478

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	1.702998
Cl2	C20	1.722701
F3	C17	1.338714
F4	C23	1.333274
F5	C23	1.346460
O6	C18	1.350532
O6	C22	1.407627
O7	C15	1.347690
O7	C23	1.386315
O8	C25	1.442994
O8	C24	1.317526
O9	C24	1.205654
N10	C15	1.341593
N10	N11	1.326360
N10	C21	1.447209
N11	C12	1.323831
C12	C14	1.403982
C12	C13	1.462322
C13	C16	1.394070
C13	C17	1.383060
C14	C15	1.373582
C16	H27	1.081149
C16	C18	1.386193
C17	C19	1.380551
C18	C20	1.396803
C19	C20	1.382196
C19	H28	1.081809
C21	H30	1.084622
C21	H29	1.087651
C21	H31	1.086681
C22	C24	1.517004
C22	H33	1.093641
C22	H32	1.092354
C23	H34	1.091222
C25	H36	1.089952
C25	H35	1.087790
C25	C26	1.511180
C26	H38	1.090486
C26	H37	1.090373
C26	H39	1.089951

Solvation input


CPCM Dielectric	-0.03769467Eh
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	-2209.91852434	Eh
Nuclear Repulsion	2812.97178808	Eh
Electronic Energy	-5022.89031242	Eh
One Electron Energy	-8637.55536493	Eh
Two Electron Energy	3614.66505251	Eh
Potential Energy	-4413.62518102	Eh
Kinetic Energy	2203.70665668	Eh
Virial Ratio	2.00281883
Dispersion correction	-0.021428362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85561	-5.25210	-1.39649
y	21.64079	-20.23835	1.40244
z	-21.72758	19.58533	-2.14225
μ [Debye]			7.41327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91852434	Eh
Final Single Point Energy	-2209.9399527
CPCM Dielectric	-0.03769467	Eh
Nuclear Repulsion	2812.97178808	Eh
Dispersion correction	-0.021428362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License