Flupyradifurone_CONF31_water

Title:	Flupyradifurone_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyradifurone_CONF31_water
Cl	4.442013	-2.610523	1.323384
F	-1.831029	4.469615	0.111485
F	-1.321202	3.436734	-1.748975
O	-3.629699	-1.044593	0.747789
O	-3.467144	-2.977654	-0.350148
N	-0.895591	0.999322	-0.361401
N	2.271487	-1.173818	1.323534
C	0.229574	0.729351	-1.230883
C	-1.793043	0.031186	-0.143111
C	-0.987759	2.289016	0.290066
C	-2.927408	0.180524	0.827993
C	1.295936	-0.128821	-0.597839
C	-1.863039	-1.212545	-0.686774
C	-1.844278	3.255845	-0.502280
C	-3.012426	-1.873241	-0.141260
C	2.326427	-0.638787	-1.383501
C	1.323759	-0.430622	0.753643
C	3.318218	-1.407287	-0.807329
C	3.224378	-1.637575	0.556694
H	0.669345	1.678572	-1.535622
H	-0.123763	0.255363	-2.150020
H	-1.403319	2.190040	1.294057
H	0.016088	2.698964	0.405989
H	-2.566337	0.332520	1.848555
H	-3.597514	1.004170	0.572394
H	-1.204499	-1.665153	-1.410261
H	-2.880059	2.933955	-0.613675
H	2.354764	-0.435749	-2.447185
H	0.557597	-0.063730	1.426085
H	4.129319	-1.812685	-1.395141

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	C19	1.736973
F2	C14	1.360191
F3	C14	1.364030
O4	C15	1.363118
O4	C11	1.414410
O5	C15	1.212489
N6	C8	1.447370
N6	C10	1.447831
N6	C9	1.338043
N7	C17	1.332405
N7	C19	1.308096
C8	C12	1.508089
C8	H20	1.089626
C8	H21	1.092852
C9	C11	1.500709
C9	C13	1.359167
C10	H22	1.091093
C10	C14	1.515320
C10	H23	1.090506
C11	H24	1.093171
C11	H25	1.092138
C12	C17	1.385049
C12	C16	1.392567
C13	H26	1.077944
C13	C15	1.433595
C14	H27	1.090351
C16	C18	1.380658
C16	H28	1.083259
C17	H29	1.083417
C18	C19	1.386505
C18	H30	1.080627

Solvation input


CPCM Dielectric	-0.06326163Eh
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	-1383.88096423	Eh
Nuclear Repulsion	1540.50406789	Eh
Electronic Energy	-2924.38503212	Eh
One Electron Energy	-4957.93230780	Eh
Two Electron Energy	2033.54727568	Eh
Potential Energy	-2763.44678218	Eh
Kinetic Energy	1379.56581795	Eh
Virial Ratio	2.00312790
Dispersion correction	-0.014590722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.70664	8.05840	1.35176
y	3.09440	0.64810	3.74251
z	-3.87610	2.78908	-1.08702
μ [Debye]			10.48479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88096423	Eh
Final Single Point Energy	-1383.89555495
CPCM Dielectric	-0.06326163	Eh
Nuclear Repulsion	1540.50406789	Eh
Dispersion correction	-0.014590722	Eh

Report data

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