GENERAL INFO

Title: /bases/cc_pvtz_d3bj/Cl2 opt_se-met_2Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101848
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6Cl2Se
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 Cl10 2.407397
Se1 C2 1.960910
Se1 Cl11 2.407400
Se1 C6 1.960910
C2 H3 1.083338
C2 H4 1.085423
C2 H5 1.083336
C6 H7 1.083337
C6 H8 1.085423
C6 H9 1.083334

Total SCF energy

Value Units
Total Energy -3401.97453059 Eh
Nuclear Repulsion 573.34789486 Eh
Electronic Energy -3975.32242545 Eh
One Electron Energy -5862.55828516 Eh
Two Electron Energy 1887.23585971 Eh
Potential Energy -6797.26096941 Eh
Kinetic Energy 3395.28643882 Eh
Virial Ratio 2.00196982

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00073 -0.00065 0.00008
y -0.00000 0.00000 -0.00000
z 9.90128 -8.94171 0.95957
μ [Debye] 2.43903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3401.97453059 Eh
Dispersion correction -0.02220794 Eh
Final Single Point Energy -3401.99672488 Eh
Nuclear Repulsion 573.34789486 Eh
Zero point vibrational energy 0.07733455 Eh
Total enthalpy -3401.91054108 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00932969 Eh
Rotational entropy 0.01254192 Eh
Translational entropy 0.0197032 Eh
Final entropy 0.04157481 Eh
Final Gibbs free energy -3401.95211589 Eh

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