Flupyradifurone_CONF12_gas

Title:	Flupyradifurone_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352881
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_CONF12_gas
Cl	5.379512	-1.219185	-0.224564
F	-0.621906	3.071257	0.343659
F	-0.927009	3.273479	-1.812782
O	-3.996531	-1.802845	0.738714
O	-5.387451	-1.444564	-0.977072
N	-1.067951	0.199724	0.109241
N	2.816085	-1.626755	-0.109165
C	-0.204719	0.126547	1.276900
C	-2.280864	-0.399043	0.078731
C	-0.714115	1.106991	-0.955204
C	-2.734075	-1.360853	1.147742
C	1.226805	-0.159643	0.915332
C	-3.264124	-0.319246	-0.839564
C	-1.236782	2.513205	-0.735915
C	-4.347581	-1.208466	-0.443715
C	2.255945	0.710088	1.251668
C	1.574719	-1.316102	0.227723
C	3.558627	0.397367	0.909295
C	3.770558	-0.792299	0.226647
H	-0.565820	-0.670016	1.927570
H	-0.258292	1.045811	1.866423
H	0.372498	1.145531	-1.059828
H	-1.104234	0.721919	-1.899301
H	-2.051046	-2.212605	1.240473
H	-2.809056	-0.879666	2.128687
H	-3.312335	0.268720	-1.741356
H	-2.316149	2.556789	-0.570175
H	2.042066	1.633348	1.776458
H	0.812281	-2.029436	-0.070585
H	4.381050	1.053037	1.154539

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	1.724690
F2	C14	1.361975
F3	C14	1.354112
O4	C11	1.398734
O4	C15	1.369183
O5	C15	1.192284
N6	C10	1.442698
N6	C9	1.353001
N6	C8	1.453944
N7	C19	1.311528
N7	C17	1.323249
C8	H21	1.093368
C8	C12	1.503960
C8	H20	1.090082
C9	C13	1.347751
C9	C11	1.507734
C10	C14	1.516148
C10	H23	1.091692
C10	H22	1.092318
C11	H24	1.095723
C11	H25	1.095179
C12	C17	1.389693
C12	C16	1.388770
C13	H26	1.077616
C13	C15	1.456464
C14	H27	1.092887
C16	H28	1.083309
C16	C18	1.382749
C17	H29	1.085884
C18	H30	1.080013
C18	C19	1.387886

Total SCF energy

	Value	Units
Total Energy	-1383.84830252	Eh
Nuclear Repulsion	1533.79718660	Eh
Electronic Energy	-2917.64548911	Eh
One Electron Energy	-4945.06357850	Eh
Two Electron Energy	2027.41808939	Eh
Potential Energy	-2763.47908563	Eh
Kinetic Energy	1379.63078311	Eh
Virial Ratio	2.00305699
Dispersion correction	-0.014491960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47642	12.06644	1.59002
y	-1.81752	2.95082	1.13329
z	6.07208	-4.77857	1.29351
μ [Debye]			5.95329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84830252	Eh
Final Single Point Energy	-1383.86279448
Nuclear Repulsion	1533.7971866	Eh
Dispersion correction	-0.014491960	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License