pyraflufen-ethyl_CONF307_water

Title:	pyraflufen-ethyl_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362594
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_CONF307_water
Cl	-2.386958	-1.791082	2.276116
Cl	4.402244	-1.156915	0.538451
F	-0.157204	-3.248160	0.793369
F	-5.615523	0.883984	0.174036
F	-4.891497	0.179892	2.074830
O	2.938012	1.011543	-0.605138
O	-4.971500	-1.247845	0.355358
O	4.619633	2.885585	-0.913715
O	3.245237	4.153979	-2.149813
N	-3.348007	-0.693929	-1.280147
N	-2.030551	-0.655556	-1.430040
C	-1.506691	-1.029980	-0.273927
C	-0.057425	-1.068205	-0.077040
C	-2.524786	-1.310696	0.649273
C	-3.690016	-1.073592	-0.036599
C	0.733680	0.016288	-0.457208
C	0.570891	-2.172193	0.470269
C	2.109196	0.003909	-0.276846
C	1.935798	-2.217368	0.669380
C	2.697201	-1.126964	0.297460
C	-4.217453	-0.309688	-2.370085
C	2.390051	2.155290	-1.215897
C	-5.587387	-0.190279	0.986347
C	3.470665	3.172878	-1.482668
C	5.722873	3.801378	-1.079089
C	5.637597	4.969445	-0.125530
H	0.242059	0.879941	-0.883726
H	2.396737	-3.097309	1.097913
H	-5.212858	-0.712477	-2.210988
H	-3.822094	-0.720275	-3.294656
H	-4.274892	0.773812	-2.454069
H	1.905542	1.914894	-2.167791
H	1.641188	2.636787	-0.575409
H	-6.594988	-0.494290	1.257373
H	5.779309	4.131894	-2.116701
H	6.604199	3.198086	-0.870949
H	6.541268	5.570760	-0.227965
H	4.784965	5.614381	-0.334194
H	5.577397	4.634001	0.909808

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	1.701877
Cl2	C20	1.722250
F3	C17	1.338739
F4	C23	1.347101
F5	C23	1.343907
O6	C18	1.345376
O6	C22	1.407638
O7	C15	1.351368
O7	C23	1.376920
O8	C25	1.443317
O8	C24	1.313915
O9	C24	1.207667
N10	N11	1.326511
N10	C21	1.446217
N10	C15	1.344443
N11	C12	1.323337
C12	C13	1.463078
C12	C14	1.402718
C13	C16	1.395170
C13	C17	1.383155
C14	C15	1.372734
C16	C18	1.387346
C16	H27	1.081437
C17	C19	1.380093
C18	C20	1.398017
C19	C20	1.380956
C19	H28	1.081851
C21	H29	1.085533
C21	H31	1.088267
C21	H30	1.086150
C22	H33	1.096750
C22	H32	1.094825
C22	C24	1.508104
C23	H34	1.086802
C25	H36	1.088126
C25	H35	1.090442
C25	C26	1.510274
C26	H37	1.090272
C26	H38	1.089249
C26	H39	1.089987

Solvation input


CPCM Dielectric	-0.03942461Eh
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	-2209.91991807	Eh
Nuclear Repulsion	2687.33420112	Eh
Electronic Energy	-4897.25411919	Eh
One Electron Energy	-8386.99953968	Eh
Two Electron Energy	3489.74542049	Eh
Potential Energy	-4413.63485583	Eh
Kinetic Energy	2203.71493776	Eh
Virial Ratio	2.00281569
Dispersion correction	-0.018280896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.92352	-23.52455	-1.60103
y	28.70330	-28.25056	0.45274
z	-17.84277	17.39635	-0.44641
μ [Debye]			4.37866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91991807	Eh
Final Single Point Energy	-2209.93819896
CPCM Dielectric	-0.03942461	Eh
Nuclear Repulsion	2687.33420112	Eh
Dispersion correction	-0.018280896	Eh

Report data

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