Flupyradifurone_CONF1_water

Title:	Flupyradifurone_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352819
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_CONF1_water
Cl	4.955457	-1.037140	-0.739009
F	-0.529199	1.586823	-1.506722
F	-0.322439	3.626272	-0.729034
O	-4.231908	-0.558430	-0.733433
O	-4.312127	-2.766975	-0.451132
N	-1.318323	0.606974	1.013810
N	3.376110	-0.077160	1.091116
C	-0.302816	-0.029072	1.836854
C	-2.286994	-0.115588	0.437311
C	-1.165557	2.017413	0.734907
C	-3.396169	0.518630	-0.355132
C	0.989664	-0.312499	1.120992
C	-2.521633	-1.455112	0.481618
C	-0.199974	2.310547	-0.398683
C	-3.729348	-1.724237	-0.239698
C	1.050772	-1.030091	-0.071442
C	2.187602	0.142831	1.648013
C	2.275997	-1.263439	-0.665299
C	3.398756	-0.758929	-0.026635
H	-0.714763	-0.949276	2.251539
H	-0.106968	0.624128	2.689006
H	-2.132635	2.465648	0.501942
H	-0.799491	2.516713	1.633466
H	-3.966351	1.229718	0.248197
H	-3.037964	1.032575	-1.247937
H	-1.929917	-2.227164	0.946477
H	0.844688	2.111077	-0.162431
H	0.153252	-1.414114	-0.539361
H	2.193836	0.715533	2.568521
H	2.355293	-1.818310	-1.588863

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	1.734415
F2	C14	1.363787
F3	C14	1.362080
O4	C11	1.414790
O4	C15	1.362148
O5	C15	1.213111
N6	C10	1.445843
N6	C9	1.338944
N6	C8	1.453689
N7	C17	1.330820
N7	C19	1.309461
C8	H21	1.091416
C8	C12	1.504425
C8	H20	1.090156
C9	C11	1.503485
C9	C13	1.360641
C10	H22	1.091067
C10	H23	1.091198
C10	C14	1.517664
C11	H25	1.090665
C11	H24	1.093051
C12	C16	1.393044
C12	C17	1.385688
C13	H26	1.078094
C13	C15	1.432236
C14	H27	1.089459
C16	H28	1.082573
C16	C18	1.381410
C17	H29	1.084141
C18	H30	1.080343
C18	C19	1.386726

Solvation input


CPCM Dielectric	-0.05848889Eh
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	-1383.88058548	Eh
Nuclear Repulsion	1573.53618014	Eh
Electronic Energy	-2957.41676561	Eh
One Electron Energy	-5023.74427129	Eh
Two Electron Energy	2066.32750568	Eh
Potential Energy	-2763.45158950	Eh
Kinetic Energy	1379.57100402	Eh
Virial Ratio	2.00312386
Dispersion correction	-0.015548453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67671	13.74133	1.06462
y	0.52742	2.12209	2.64951
z	9.82480	-7.73092	2.09389
μ [Debye]			9.00017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88058548	Eh
Final Single Point Energy	-1383.89613393
CPCM Dielectric	-0.05848889	Eh
Nuclear Repulsion	1573.53618014	Eh
Dispersion correction	-0.015548453	Eh

Report data

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