pyraflufen-ethyl_CONF18_water

Title:	pyraflufen-ethyl_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362626
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_CONF18_water
Cl	-1.734106	0.606017	2.041278
Cl	4.684102	-1.702774	1.189584
F	-0.285890	-2.166876	1.772999
F	-4.703166	-0.549370	1.660861
F	-5.442799	-1.115564	-0.277452
O	3.898262	-0.107583	-1.049558
O	-4.218968	0.747104	-0.092869
O	3.084548	2.347576	-0.515392
O	2.581730	2.788753	-2.657840
N	-2.686967	-0.285617	-1.574189
N	-1.435833	-0.729007	-1.597982
C	-0.944834	-0.533057	-0.386052
C	0.436892	-0.861367	-0.036911
C	-1.910945	0.058424	0.439358
C	-3.019010	0.186311	-0.359487
C	1.500334	-0.367278	-0.787342
C	0.724156	-1.643642	1.067249
C	2.815741	-0.603741	-0.414186
C	2.018285	-1.922003	1.453720
C	3.058237	-1.392907	0.712589
C	-3.533246	-0.415265	-2.739883
C	3.702856	0.751929	-2.146338
C	-5.167735	-0.053446	0.502303
C	3.050764	2.077225	-1.802703
C	2.344538	3.486226	-0.027310
C	0.896366	3.125366	0.214163
H	1.260905	0.227647	-1.658151
H	2.210997	-2.541423	2.319522
H	-4.298219	0.355421	-2.729596
H	-4.005339	-1.394965	-2.773723
H	-2.919870	-0.282488	-3.625310
H	4.696531	0.960281	-2.546947
H	3.126660	0.277978	-2.945530
H	-6.061103	0.542320	0.667282
H	2.443046	4.324251	-0.716895
H	2.838863	3.757479	0.902967
H	0.380967	3.994208	0.624142
H	0.383492	2.839633	-0.704489
H	0.803174	2.312669	0.934357

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	1.702139
Cl2	C20	1.722492
F3	C17	1.338675
F4	C23	1.343139
F5	C23	1.346021
O6	C22	1.407079
O6	C18	1.349712
O7	C15	1.351101
O7	C23	1.376688
O8	C25	1.443039
O8	C24	1.315827
O9	C24	1.207280
N10	N11	1.327591
N10	C21	1.446319
N10	C15	1.344793
N11	C12	1.322214
C12	C13	1.462482
C12	C14	1.401614
C13	C17	1.383345
C13	C16	1.392185
C14	C15	1.371975
C16	C18	1.387608
C16	H27	1.081467
C17	C19	1.378990
C18	C20	1.396857
C19	C20	1.382287
C19	H28	1.081865
C21	H31	1.085284
C21	H30	1.088039
C21	H29	1.085931
C22	C24	1.516482
C22	H32	1.091461
C22	H33	1.093316
C23	H34	1.086398
C25	H36	1.087819
C25	C26	1.511864
C25	H35	1.089733
C26	H39	1.089881
C26	H38	1.090231
C26	H37	1.090232

Solvation input


CPCM Dielectric	-0.03706919Eh
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	-2209.91958836	Eh
Nuclear Repulsion	2842.63131213	Eh
Electronic Energy	-5052.55090048	Eh
One Electron Energy	-8697.46704040	Eh
Two Electron Energy	3644.91613992	Eh
Potential Energy	-4413.64570011	Eh
Kinetic Energy	2203.72611176	Eh
Virial Ratio	2.00281046
Dispersion correction	-0.022394578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45764	-8.24557	-1.78793
y	19.44667	-18.41489	1.03178
z	-18.78619	18.15128	-0.63490
μ [Debye]			5.48956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91958836	Eh
Final Single Point Energy	-2209.94198293
CPCM Dielectric	-0.03706919	Eh
Nuclear Repulsion	2842.63131213	Eh
Dispersion correction	-0.022394578	Eh

Report data

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