GENERAL INFO

Title: Se_2_P_1_2_O_P_1_2_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488032
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4OSe
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 H4 1.498075
Se1 O3 1.626546
Se1 C2 1.963810
C2 H5 1.088753
C2 H6 1.090114
C2 H7 1.088780

Total SCF energy

Value Units
Total Energy -2515.87380810 Eh
Nuclear Repulsion 202.64621076 Eh
Electronic Energy -2718.52001886 Eh
One Electron Energy -3903.08921080 Eh
Two Electron Energy 1184.56919194 Eh
Potential Energy -5029.30701432 Eh
Kinetic Energy 2513.43320622 Eh
Virial Ratio 2.00097102

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.90693 5.88763 -1.01930
y -2.12354 3.30720 1.18366
z -3.71072 3.37712 -0.33361
μ [Debye] 4.05997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2515.8738081 Eh
Dispersion correction -0.00222335 Eh
Final Single Point Energy -2515.86041163 Eh
Nuclear Repulsion 202.64621076 Eh
Zero point vibrational energy 0.04989419 Eh
Total enthalpy -2515.80521895 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00247488 Eh
Rotational entropy 0.01131391 Eh
Translational entropy 0.01901907 Eh
Final entropy 0.03280786 Eh
Final Gibbs free energy -2515.83802681 Eh

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