GENERAL INFO

Title: /bases/aug_cc_pvtz/Cl_SH opt_se-met_Cl-SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101833
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7ClSeS
Calculation type: Geometry optimization
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 C2 1.960016
Se1 C6 1.960010
Se1 S11 2.410999
C2 H3 1.082949
C2 H5 1.084202
C2 H4 1.085321
C6 H9 1.082948
C6 H8 1.085320
C6 H7 1.084204
S11 H12 1.343977

Total SCF energy

Value Units
Total Energy -3340.55539865 Eh
Nuclear Repulsion 565.19000018 Eh
Electronic Energy -3905.74539883 Eh
One Electron Energy -5761.47728757 Eh
Two Electron Energy 1855.73188873 Eh
Potential Energy -6674.25098324 Eh
Kinetic Energy 3333.69558459 Eh
Virial Ratio 2.00205772

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.78754 3.59975 -1.18779
y 0.00031 -0.00013 0.00018
z 8.21317 -7.55085 0.66233
μ [Debye] 3.45677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3340.55539865 Eh
Dispersion correction -0.0242442 Eh
Final Single Point Energy -3340.57978935 Eh
Nuclear Repulsion 565.19000018 Eh
Zero point vibrational energy 0.08466716 Eh
Total enthalpy -3340.4860077 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01021116 Eh
Rotational entropy 0.01256555 Eh
Translational entropy 0.01968431 Eh
Final entropy 0.04246101 Eh
Final Gibbs free energy -3340.52846871 Eh

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