GENERAL INFO

Title: fluroxypyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377843
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 1.721914
Cl2 C12 1.721048
F3 C13 1.320964
O4 C14 1.406759
O4 C10 1.329805
O5 C15 1.328542
O5 H20 0.966354
O6 C15 1.197529
N7 C10 1.317683
N7 C13 1.304729
N8 H18 1.002673
N8 H19 1.002785
N8 C9 1.341780
C9 C12 1.407938
C9 C11 1.400712
C10 C11 1.387367
C12 C13 1.375142
C14 H17 1.091672
C14 H16 1.091307
C14 C15 1.514616

Total SCF energy

Value Units
Total Energy -1625.30581152 Eh
Nuclear Repulsion 1254.51327984 Eh
Electronic Energy -2879.81909135 Eh
One Electron Energy -4730.56829019 Eh
Two Electron Energy 1850.74919883 Eh
Potential Energy -3246.70113357 Eh
Kinetic Energy 1621.39532205 Eh
Virial Ratio 2.00241181
Dispersion correction -0.008420899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.61120 -9.50864 -0.89743
y 3.18950 -2.08100 1.10850
z -0.01617 -0.62039 -0.63656
μ [Debye] 3.96992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.30581152 Eh
Final Single Point Energy -1625.31423241
Nuclear Repulsion 1254.51327984 Eh
Dispersion correction -0.008420899 Eh

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