GENERAL INFO

Title: Flonicamid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348241
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 1.333154
F2 C10 1.334847
F3 C10 1.336030
O4 C11 1.220261
N5 H19 1.010340
N5 C15 1.437774
N5 C11 1.340893
N6 C14 1.324893
N6 C13 1.325384
N7 C16 1.150596
C8 C12 1.383568
C8 C10 1.504466
C8 C9 1.392580
C9 C13 1.389074
C9 C11 1.497817
C12 C14 1.386137
C12 H17 1.080734
C13 H18 1.083808
C14 H20 1.082629
C15 H21 1.088462
C15 H22 1.089534
C15 C16 1.461454

Solvation input

CPCM Dielectric -0.04511871Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -885.70276070 Eh
Nuclear Repulsion 1099.24873694 Eh
Electronic Energy -1984.95149763 Eh
One Electron Energy -3396.03771045 Eh
Two Electron Energy 1411.08621281 Eh
Potential Energy -1768.12919603 Eh
Kinetic Energy 882.42643533 Eh
Virial Ratio 2.00371286
Dispersion correction -0.008920280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.09131 -7.09409 -1.00278
y 10.16718 -10.23703 -0.06985
z 1.17083 1.44923 2.62007
μ [Debye] 7.13299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.7027607 Eh
Final Single Point Energy -885.71168098
CPCM Dielectric -0.04511871 Eh
Nuclear Repulsion 1099.24873694 Eh
Dispersion correction -0.008920280 Eh

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