Flupyradifurone_CONF47_gas

Title:	Flupyradifurone_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352855
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_CONF47_gas
Cl	5.473077	-1.027704	-0.334495
F	-2.154197	2.834367	-0.201494
F	-0.128901	2.971163	0.602094
O	-4.289164	-0.832807	-1.113906
O	-5.102796	-2.104334	0.537023
N	-1.009828	0.234229	-0.063926
N	2.926703	-1.543356	-0.327683
C	-0.202115	-0.057603	1.111195
C	-2.264205	-0.276978	-0.142700
C	-0.571289	1.259369	-0.974384
C	-3.127388	-0.093315	-1.365492
C	1.251762	-0.232912	0.774146
C	-2.941795	-1.058517	0.718677
C	-0.846296	2.678728	-0.516397
C	-4.217537	-1.423742	0.117216
C	2.235041	0.644274	1.214114
C	1.665794	-1.312757	0.002654
C	3.557896	0.412606	0.882501
C	3.835163	-0.702712	0.104144
H	-0.571463	-0.993539	1.530295
H	-0.327674	0.702356	1.887091
H	0.502346	1.163481	-1.151907
H	-1.040808	1.120168	-1.949848
H	-3.386119	0.955364	-1.533932
H	-2.630389	-0.472925	-2.265491
H	-2.664848	-1.387507	1.706226
H	-0.582800	3.409240	-1.286764
H	1.972355	1.503856	1.817606
H	0.939618	-2.030935	-0.365881
H	4.347711	1.071645	1.211857

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	1.726495
F2	C14	1.354250
F3	C14	1.360587
O4	C15	1.367478
O4	C11	1.399953
O5	C15	1.192949
N6	C10	1.439501
N6	C9	1.356834
N6	C8	1.455498
N7	C17	1.323703
N7	C19	1.310899
C8	C12	1.502695
C8	H21	1.093306
C8	H20	1.089972
C9	C11	1.507991
C9	C13	1.346069
C10	H22	1.092429
C10	C14	1.516562
C10	H23	1.091492
C11	H24	1.093179
C11	H25	1.095952
C12	C17	1.390211
C12	C16	1.389196
C13	H26	1.077120
C13	C15	1.456936
C14	H27	1.093866
C16	C18	1.383323
C16	H28	1.082630
C17	H29	1.085785
C18	H30	1.080100
C18	C19	1.388038

Total SCF energy

	Value	Units
Total Energy	-1383.84707227	Eh
Nuclear Repulsion	1549.46380037	Eh
Electronic Energy	-2933.31087263	Eh
One Electron Energy	-4976.69012446	Eh
Two Electron Energy	2043.37925182	Eh
Potential Energy	-2763.47835154	Eh
Kinetic Energy	1379.63127927	Eh
Virial Ratio	2.00305574
Dispersion correction	-0.014802213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69407	10.63909	1.94502
y	0.39018	1.59012	1.98030
z	-0.40225	0.04925	-0.35300
μ [Debye]			7.11217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84707227	Eh
Final Single Point Energy	-1383.86187448
Nuclear Repulsion	1549.46380037	Eh
Dispersion correction	-0.014802213	Eh

Report data

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