GENERAL INFO

Title: folpet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400345
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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 C16 1.758846
Cl2 C16 1.767945
Cl3 C16 1.758833
S4 N7 1.677179
S4 C16 1.814514
O5 C10 1.192112
O6 C11 1.192110
N7 C10 1.415639
N7 C11 1.415660
C8 C9 1.383795
C8 C12 1.379771
C8 C10 1.479877
C9 C13 1.379778
C9 C11 1.479896
C12 H17 1.081524
C12 C14 1.390144
C13 H18 1.081525
C13 C15 1.390151
C14 H19 1.081716
C14 C15 1.392906
C15 H20 1.081716

Total SCF energy

Value Units
Total Energy -2329.44589166 Eh
Nuclear Repulsion 1610.66995064 Eh
Electronic Energy -3940.11584230 Eh
One Electron Energy -6411.49607090 Eh
Two Electron Energy 2471.38022860 Eh
Potential Energy -4654.18166287 Eh
Kinetic Energy 2324.73577121 Eh
Virial Ratio 2.00202609
Dispersion correction -0.009443452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.63135 -25.89671 1.73464
y 0.00118 -0.00013 0.00105
z 0.34093 -0.77866 -0.43774
μ [Debye] 4.54733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2329.44589166 Eh
Final Single Point Energy -2329.45533511
Nuclear Repulsion 1610.66995064 Eh
Dispersion correction -0.009443452 Eh

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