GENERAL INFO

Title: Flonicamid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348253
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 1.335843
F2 C10 1.328468
F3 C10 1.335489
O4 C11 1.206149
N5 H19 1.006171
N5 C11 1.358706
N5 C15 1.438071
N6 C14 1.321795
N6 C13 1.321972
N7 C16 1.149045
C8 C9 1.391619
C8 C10 1.507034
C8 C12 1.384658
C9 C11 1.499967
C9 C13 1.391909
C12 H17 1.080534
C12 C14 1.387194
C13 H18 1.085462
C14 H20 1.083700
C15 H22 1.092910
C15 H21 1.090323
C15 C16 1.463063

Total SCF energy

Value Units
Total Energy -885.67933250 Eh
Nuclear Repulsion 1095.34239643 Eh
Electronic Energy -1981.02172894 Eh
One Electron Energy -3388.23663578 Eh
Two Electron Energy 1407.21490684 Eh
Potential Energy -1768.15264377 Eh
Kinetic Energy 882.47331126 Eh
Virial Ratio 2.00363300
Dispersion correction -0.008818874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.28800 -7.18950 -0.90150
y 10.04109 -10.27174 -0.23065
z -0.27637 1.48353 1.20716
μ [Debye] 3.87418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.6793325 Eh
Final Single Point Energy -885.68815138
Nuclear Repulsion 1095.34239643 Eh
Dispersion correction -0.008818874 Eh

Report data Creative Commons License
This HTML file Creative Commons License