Flupyradifurone_CONF20_gas

Title:	Flupyradifurone_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352877
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_CONF20_gas
Cl	4.450530	-2.342706	-0.148381
F	-1.497746	1.435594	2.391246
F	0.071344	2.746205	1.624123
O	-2.727782	-1.961912	-1.322636
O	-4.563835	-2.191812	-0.065340
N	-1.279012	1.219899	-0.444449
N	2.985808	-0.778496	-1.618578
C	-0.067479	1.363194	-1.226424
C	-2.026266	0.088011	-0.519099
C	-1.805231	2.368867	0.247215
C	-1.705408	-1.018700	-1.490924
C	1.038331	0.401135	-0.869842
C	-3.145979	-0.257367	0.141488
C	-1.273290	2.547738	1.652018
C	-3.608144	-1.543306	-0.364807
C	1.206954	-0.136992	0.402411
C	1.962070	0.033676	-1.837611
C	2.263218	-0.994161	0.641239
C	3.122379	-1.272817	-0.414231
H	0.295491	2.381292	-1.081624
H	-0.285145	1.277996	-2.298106
H	-1.582109	3.277870	-0.318618
H	-2.894228	2.299827	0.290721
H	-1.697520	-0.653849	-2.524206
H	-0.735909	-1.482792	-1.293877
H	-3.657018	0.262160	0.934748
H	-1.733735	3.401689	2.157554
H	0.514111	0.088940	1.200746
H	1.871702	0.409613	-2.852795
H	2.417885	-1.436504	1.614451

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	1.726072
F2	C14	1.354143
F3	C14	1.359488
O4	C11	1.401149
O4	C15	1.366640
O5	C15	1.193141
N6	C10	1.440636
N6	C9	1.358356
N6	C8	1.449079
N7	C19	1.308991
N7	C17	1.325005
C8	H20	1.090522
C8	H21	1.096877
C8	C12	1.508484
C9	C13	1.345146
C9	C11	1.507383
C10	H23	1.092050
C10	H22	1.093726
C10	C14	1.512755
C11	H25	1.092766
C11	H24	1.095833
C12	C17	1.387406
C12	C16	1.391633
C13	H26	1.077186
C13	C15	1.457247
C14	H27	1.093987
C16	H28	1.080933
C16	C18	1.381112
C17	H29	1.086321
C18	H30	1.080153
C18	C19	1.389181

Total SCF energy

	Value	Units
Total Energy	-1383.84573629	Eh
Nuclear Repulsion	1580.60281029	Eh
Electronic Energy	-2964.44854658	Eh
One Electron Energy	-5039.20939136	Eh
Two Electron Energy	2074.76084478	Eh
Potential Energy	-2763.47782562	Eh
Kinetic Energy	1379.63208933	Eh
Virial Ratio	2.00305418
Dispersion correction	-0.015610757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32418	11.79162	0.46743
y	9.29852	-6.30707	2.99145
z	-6.77159	6.69185	-0.07975
μ [Debye]			7.69859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84573629	Eh
Final Single Point Energy	-1383.86134705
Nuclear Repulsion	1580.60281029	Eh
Dispersion correction	-0.015610757	Eh

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