pyraflufen-ethyl_CONF81_water

Title:	pyraflufen-ethyl_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362551
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_CONF81_water
Cl	-2.275021	-2.490546	1.322585
Cl	4.687896	-1.481911	0.657768
F	0.065388	-2.956114	-0.640745
F	-5.295599	1.148526	0.903320
F	-4.766871	-0.542438	2.124352
O	3.389211	1.037045	1.007563
O	-4.638703	-0.740489	-0.101357
O	3.252974	2.418204	-1.228109
O	2.030098	4.052194	-0.307391
N	-2.844211	0.549142	-0.960722
N	-1.517877	0.566698	-0.963337
C	-1.123831	-0.450835	-0.214792
C	0.298893	-0.712121	0.009542
C	-2.237300	-1.137886	0.290455
C	-3.321622	-0.457771	-0.207733
C	1.148837	0.317217	0.413132
C	0.848116	-1.964461	-0.199335
C	2.504464	0.098449	0.609857
C	2.188933	-2.222160	0.000260
C	3.010002	-1.187942	0.405999
C	-3.587042	1.551576	-1.692277
C	2.956188	2.371564	1.110880
C	-5.333999	-0.197179	0.955715
C	2.677958	3.036984	-0.221434
C	3.086872	2.967338	-2.552247
C	3.939641	2.157796	-3.493100
H	0.709095	1.290481	0.584707
H	2.587896	-3.212493	-0.174854
H	-4.583085	1.184179	-1.917820
H	-3.071631	1.750490	-2.627068
H	-3.660954	2.473772	-1.120137
H	2.085337	2.484494	1.761254
H	3.776172	2.917714	1.582681
H	-6.359619	-0.552566	0.903992
H	3.392186	4.014425	-2.552115
H	2.032805	2.915704	-2.829276
H	3.827146	2.555923	-4.501048
H	4.995331	2.215774	-3.229225
H	3.640296	1.110361	-3.513354

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	1.701883
Cl2	C20	1.721956
F3	C17	1.338238
F4	C23	1.347272
F5	C23	1.344080
O6	C22	1.406814
O6	C18	1.349781
O7	C15	1.351276
O7	C23	1.376962
O8	C24	1.314126
O8	C25	1.443080
O9	C24	1.207378
N10	N11	1.326453
N10	C21	1.446321
N10	C15	1.344912
N11	C12	1.323240
C12	C13	1.463810
C12	C14	1.402543
C13	C16	1.394570
C13	C17	1.383341
C14	C15	1.373500
C16	C18	1.387186
C16	H27	1.081690
C17	C19	1.379869
C18	C20	1.397114
C19	C20	1.381443
C19	H28	1.081941
C21	H30	1.085840
C21	H31	1.087774
C21	H29	1.085335
C22	C24	1.515010
C22	H33	1.092360
C22	H32	1.092758
C23	H34	1.086679
C25	H35	1.090691
C25	H36	1.091086
C25	C26	1.505914
C26	H38	1.089712
C26	H39	1.089559
C26	H37	1.089550

Solvation input


CPCM Dielectric	-0.03816699Eh
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	-2209.92129999	Eh
Nuclear Repulsion	2772.85334133	Eh
Electronic Energy	-4982.77464132	Eh
One Electron Energy	-8558.20323695	Eh
Two Electron Energy	3575.42859562	Eh
Potential Energy	-4413.62839947	Eh
Kinetic Energy	2203.70709947	Eh
Virial Ratio	2.00281988
Dispersion correction	-0.019624589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96246	-16.43518	-1.47273
y	27.29454	-26.51727	0.77727
z	-21.48587	20.43288	-1.05299
μ [Debye]			5.00795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92129999	Eh
Final Single Point Energy	-2209.94092458
CPCM Dielectric	-0.03816699	Eh
Nuclear Repulsion	2772.85334133	Eh
Dispersion correction	-0.019624589	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License