GENERAL INFO

Title: Flonicamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348254
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C10 1.330830
F2 C10 1.341140
F3 C10 1.330786
O4 C11 1.206882
N5 C11 1.359076
N5 C15 1.437653
N5 H19 1.005944
N6 C13 1.320199
N6 C14 1.323163
N7 C16 1.148745
C8 C9 1.392264
C8 C12 1.386507
C8 C10 1.506514
C9 C13 1.393236
C9 C11 1.501117
C12 H17 1.080395
C12 C14 1.385547
C13 H18 1.084285
C14 H20 1.083623
C15 C16 1.464104
C15 H22 1.090032
C15 H21 1.092069

Total SCF energy

Value Units
Total Energy -885.67936205 Eh
Nuclear Repulsion 1119.09256641 Eh
Electronic Energy -2004.77192847 Eh
One Electron Energy -3435.68790364 Eh
Two Electron Energy 1430.91597517 Eh
Potential Energy -1768.14878100 Eh
Kinetic Energy 882.46941894 Eh
Virial Ratio 2.00363746
Dispersion correction -0.009569662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.65529 -1.60347 -0.94818
y 9.54372 -9.22863 0.31509
z 6.68270 -5.37573 1.30697
μ [Debye] 4.18162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.67936205 Eh
Final Single Point Energy -885.68893172
Nuclear Repulsion 1119.09256641 Eh
Dispersion correction -0.009569662 Eh

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