GENERAL INFO

Title: /bases/aug_cc_pvtz/Cl_OH opt_se-met_Cl-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101844
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7ClOSe
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 Cl10 2.488631
Se1 C6 1.950729
Se1 O11 1.915999
Se1 C2 1.950718
C2 H5 1.084672
C2 H3 1.082546
C2 H4 1.085557
C6 H7 1.084665
C6 H9 1.082552
C6 H8 1.085558
O11 H12 0.963223

Total SCF energy

Value Units
Total Energy -3017.57459937 Eh
Nuclear Repulsion 492.07077430 Eh
Electronic Energy -3509.64537366 Eh
One Electron Energy -5169.21697610 Eh
Two Electron Energy 1659.57160244 Eh
Potential Energy -6029.04986093 Eh
Kinetic Energy 3011.47526156 Eh
Virial Ratio 2.00202537

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.98974 2.52249 -1.46726
y 0.00160 -0.00103 0.00056
z 8.47109 -8.23022 0.24087
μ [Debye] 3.77939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3017.57459937 Eh
Dispersion correction -0.02029276 Eh
Final Single Point Energy -3017.59529749 Eh
Nuclear Repulsion 492.0707743 Eh
Zero point vibrational energy 0.0891274 Eh
Total enthalpy -3017.49783037 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0078837 Eh
Rotational entropy 0.01217376 Eh
Translational entropy 0.01955002 Eh
Final entropy 0.03960749 Eh
Final Gibbs free energy -3017.53743786 Eh

Report data Creative Commons License
This HTML file Creative Commons License