Flupyradifurone_CONF32_water

Title:	Flupyradifurone_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352805
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_CONF32_water
Cl	4.290162	-2.969039	1.222682
F	-2.716697	3.122413	-1.017508
F	-1.846702	4.637233	0.300125
O	-3.458450	-1.081923	0.181471
O	-2.944923	-2.875714	-1.037012
N	-0.736405	1.227364	-0.207058
N	3.191654	-1.518448	-0.635447
C	0.535842	1.121385	-0.894760
C	-1.591177	0.201544	-0.261843
C	-1.037902	2.449514	0.503940
C	-2.886657	0.174112	0.495940
C	1.449833	0.089859	-0.286447
C	-1.467808	-0.976848	-0.929295
C	-1.554277	3.524247	-0.428160
C	-2.631301	-1.767572	-0.656743
C	1.461639	-0.197412	1.073841
C	2.334646	-0.609552	-1.091108
C	2.339835	-1.146817	1.563158
C	3.177929	-1.767423	0.650844
H	1.016727	2.099857	-0.861318
H	0.375923	0.896420	-1.952661
H	-1.766213	2.269416	1.296189
H	-0.131341	2.815942	0.987684
H	-2.724420	0.244158	1.574731
H	-3.568687	0.971297	0.196789
H	-0.663458	-1.308896	-1.565874
H	-0.849707	3.795351	-1.216178
H	0.787784	0.305013	1.756633
H	2.355211	-0.432446	-2.160436
H	2.368223	-1.394880	2.614296

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	1.734342
F2	C14	1.363826
F3	C14	1.361855
O4	C11	1.415437
O4	C15	1.362679
O5	C15	1.212824
N6	C10	1.445707
N6	C9	1.336392
N6	C8	1.450096
N7	C19	1.310237
N7	C17	1.329730
C8	C12	1.506476
C8	H20	1.090769
C8	H21	1.093315
C9	C11	1.501085
C9	C13	1.359897
C10	H22	1.091114
C10	C14	1.513441
C10	H23	1.090931
C11	H25	1.090945
C11	H24	1.093168
C12	C16	1.390341
C12	C17	1.385478
C13	H26	1.078178
C13	C15	1.432915
C14	H27	1.091278
C16	H28	1.082920
C16	C18	1.382761
C17	H29	1.084090
C18	C19	1.385594
C18	H30	1.080385

Solvation input


CPCM Dielectric	-0.06521284Eh
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	-1383.88104585	Eh
Nuclear Repulsion	1546.99629316	Eh
Electronic Energy	-2930.87733902	Eh
One Electron Energy	-4970.94663517	Eh
Two Electron Energy	2040.06929615	Eh
Potential Energy	-2763.46173810	Eh
Kinetic Energy	1379.58069225	Eh
Virial Ratio	2.00311715
Dispersion correction	-0.014798643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14121	5.59552	1.45431
y	6.40547	-1.66013	4.74534
z	-0.40932	1.73895	1.32964
μ [Debye]			13.06030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88104585	Eh
Final Single Point Energy	-1383.8958445
CPCM Dielectric	-0.06521284	Eh
Nuclear Repulsion	1546.99629316	Eh
Dispersion correction	-0.014798643	Eh

Report data

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