GENERAL INFO

Title: picloram_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377731
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
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 C9 1.719382
Cl2 C11 1.716637
Cl3 C12 1.718954
O4 H16 0.966226
O4 C13 1.326113
O5 C13 1.199224
N6 C12 1.302087
N6 C10 1.327745
N7 C8 1.341816
N7 H15 1.002542
N7 H14 1.002791
C8 C11 1.400356
C8 C9 1.413290
C9 C10 1.385806
C10 C13 1.499927
C11 C12 1.387713

Total SCF energy

Value Units
Total Energy -1871.09779312 Eh
Nuclear Repulsion 1102.74653676 Eh
Electronic Energy -2973.84432989 Eh
One Electron Energy -4768.38219152 Eh
Two Electron Energy 1794.53786163 Eh
Potential Energy -3738.37882111 Eh
Kinetic Energy 1867.28102798 Eh
Virial Ratio 2.00204402
Dispersion correction -0.006472313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.28546 6.55106 0.26560
y -1.82691 0.71742 -1.10949
z -0.24899 0.10516 -0.14384
μ [Debye] 2.92274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1871.09779312 Eh
Final Single Point Energy -1871.10426544
Nuclear Repulsion 1102.74653676 Eh
Dispersion correction -0.006472313 Eh

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