Flupyradifurone_CONF30_gas

Title:	Flupyradifurone_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352869
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_CONF30_gas
Cl	4.689395	-2.490051	0.862131
F	-0.956004	3.960622	-0.512867
F	-2.866112	3.104665	0.097936
O	-2.848910	-1.830754	-0.794970
O	-4.536131	-1.842173	0.674297
N	-0.874088	1.090568	-0.079556
N	2.387675	-1.306785	1.104847
C	0.264121	1.044359	-0.966865
C	-1.818898	0.118320	-0.104070
C	-0.905224	2.100927	0.945304
C	-1.748862	-1.017639	-1.090373
C	1.388268	0.139549	-0.519135
C	-2.905368	-0.071233	0.665597
C	-1.613442	3.373724	0.523931
C	-3.560291	-1.304246	0.248724
C	2.493358	-0.052635	-1.346245
C	1.396055	-0.520927	0.699482
C	3.527524	-0.867722	-0.938977
C	3.411902	-1.468378	0.310730
H	0.645310	2.059420	-1.085104
H	-0.063489	0.751851	-1.968157
H	-1.393021	1.706713	1.840271
H	0.115096	2.356052	1.245031
H	-1.816581	-0.659680	-2.123619
H	-0.820480	-1.589449	-0.990978
H	-3.303573	0.548482	1.451393
H	-1.666793	4.095416	1.344685
H	2.543485	0.433443	-2.313932
H	0.564410	-0.432385	1.390147
H	4.393512	-1.038955	-1.561522

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	1.726223
F2	C14	1.360744
F3	C14	1.350202
O4	C11	1.399473
O4	C15	1.368419
O5	C15	1.192787
N6	C10	1.439490
N6	C9	1.355925
N6	C8	1.443943
N7	C17	1.328610
N7	C19	1.306053
C8	C12	1.510910
C8	H20	1.090704
C8	H21	1.093378
C9	C13	1.344892
C9	C11	1.506022
C10	C14	1.516292
C10	H22	1.092848
C10	H23	1.093608
C11	H25	1.094869
C11	H24	1.095590
C12	C16	1.393653
C12	C17	1.386116
C13	H26	1.077074
C13	C15	1.457062
C14	H27	1.094222
C16	H28	1.084068
C16	C18	1.378308
C17	H29	1.084662
C18	H30	1.080194
C18	C19	1.391375

Total SCF energy

	Value	Units
Total Energy	-1383.84603829	Eh
Nuclear Repulsion	1550.52863232	Eh
Electronic Energy	-2934.37467060	Eh
One Electron Energy	-4978.94368227	Eh
Two Electron Energy	2044.56901167	Eh
Potential Energy	-2763.47486986	Eh
Kinetic Energy	1379.62883157	Eh
Virial Ratio	2.00305677
Dispersion correction	-0.014745585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48284	5.61559	2.13275
y	4.21037	-1.97832	2.23205
z	-3.70283	2.93818	-0.76465
μ [Debye]			8.08410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84603829	Eh
Final Single Point Energy	-1383.86078387
Nuclear Repulsion	1550.52863232	Eh
Dispersion correction	-0.014745585	Eh

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