GENERAL INFO

Title: chlorpropham_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370108
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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 C12 1.728838
O2 C9 1.335231
O2 C5 1.438774
O3 C9 1.203257
N4 C9 1.365839
N4 C8 1.393668
N4 H21 1.006927
C5 C7 1.517301
C5 H15 1.092883
C5 C6 1.515223
C6 H16 1.089829
C6 H17 1.089746
C6 H18 1.090732
C7 H20 1.090481
C7 H19 1.088683
C7 H26 1.090969
C8 C11 1.394531
C8 C10 1.395855
C10 C12 1.381826
C10 H22 1.083146
C11 C13 1.385602
C11 H23 1.076886
C12 C14 1.384244
C13 H24 1.081912
C13 C14 1.384902
C14 H25 1.080323

Total SCF energy

Value Units
Total Energy -1053.80024659 Eh
Nuclear Repulsion 941.17254686 Eh
Electronic Energy -1994.97279346 Eh
One Electron Energy -3310.15727417 Eh
Two Electron Energy 1315.18448071 Eh
Potential Energy -2104.39870264 Eh
Kinetic Energy 1050.59845604 Eh
Virial Ratio 2.00304759
Dispersion correction -0.009286941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.45095 -29.52765 0.92330
y 1.36548 -1.80610 -0.44062
z -1.90192 2.14095 0.23903
μ [Debye] 2.67041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.80024659 Eh
Final Single Point Energy -1053.80953354
Nuclear Repulsion 941.17254686 Eh
Dispersion correction -0.009286941 Eh

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