GENERAL INFO

Title: clopyralid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377876
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl2NO2
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 C7 1.712307
Cl2 C10 1.724201
O3 H14 0.966255
O3 C11 1.326160
O4 C11 1.198275
N5 C10 1.301991
N5 C6 1.328359
C6 C7 1.393568
C6 C11 1.498444
C7 C8 1.392292
C8 H12 1.081190
C8 C9 1.376200
C9 H13 1.080176
C9 C10 1.391292

Total SCF energy

Value Units
Total Energy -1356.11446938 Eh
Nuclear Repulsion 749.28451734 Eh
Electronic Energy -2105.39898671 Eh
One Electron Energy -3352.98529040 Eh
Two Electron Energy 1247.58630368 Eh
Potential Energy -2709.27477670 Eh
Kinetic Energy 1353.16030732 Eh
Virial Ratio 2.00218316
Dispersion correction -0.004877713 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.74036 1.06385 0.32348
y 0.17173 0.50856 0.68029
z 0.30298 -0.09220 0.21078
μ [Debye] 1.98824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1356.11446938 Eh
Final Single Point Energy -1356.11934709
Nuclear Repulsion 749.28451734 Eh
Dispersion correction -0.004877713 Eh

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