GENERAL INFO

Title: fluroxypyr_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377842
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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
Cl1 C11 1.721135
Cl2 C12 1.720392
F3 C13 1.321165
O4 C10 1.327078
O4 C14 1.408641
O5 C15 1.325867
O5 H20 0.966748
O6 C15 1.198942
N7 C13 1.305506
N7 C10 1.318306
N8 C9 1.341444
N8 H19 1.002778
N8 H18 1.002639
C9 C11 1.400355
C9 C12 1.408416
C10 C11 1.389222
C12 C13 1.374741
C14 C15 1.509383
C14 H17 1.095141
C14 H16 1.092858

Total SCF energy

Value Units
Total Energy -1625.30391984 Eh
Nuclear Repulsion 1222.67678757 Eh
Electronic Energy -2847.98070741 Eh
One Electron Energy -4666.79083393 Eh
Two Electron Energy 1818.81012652 Eh
Potential Energy -3246.69574450 Eh
Kinetic Energy 1621.39182466 Eh
Virial Ratio 2.00241280
Dispersion correction -0.007707993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.32779 -11.08158 -0.75380
y 2.90904 -1.56029 1.34875
z 0.60585 -0.90201 -0.29617
μ [Debye] 3.99883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.30391984 Eh
Final Single Point Energy -1625.31162783
Nuclear Repulsion 1222.67678757 Eh
Dispersion correction -0.007707993 Eh

Report data Creative Commons License
This HTML file Creative Commons License