GENERAL INFO

Title: Se_38_P_1_38_O_P_1_38_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488140
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPSe
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 P2 2.345599
Se1 O7 1.638244
Se1 H8 1.495341
P2 C3 1.853039
P2 C5 1.857874
C3 H10 1.093823
C3 C4 1.522365
C3 H9 1.093509
C4 H13 1.089845
C4 H11 1.090012
C4 H12 1.090579
C5 H14 1.093428
C5 C6 1.523242
C5 H15 1.093409
C6 H16 1.089731
C6 H17 1.089964
C6 H18 1.090881

Total SCF energy

Value Units
Total Energy -2975.14096065 Eh
Nuclear Repulsion 680.91954984 Eh
Electronic Energy -3656.06051049 Eh
One Electron Energy -5487.09949285 Eh
Two Electron Energy 1831.03898236 Eh
Potential Energy -5946.22939771 Eh
Kinetic Energy 2971.08843706 Eh
Virial Ratio 2.00136399

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.55651 -7.39889 0.15762
y -20.93896 20.05009 -0.88887
z 8.39556 -8.97019 -0.57464
μ [Debye] 2.72001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2975.14096065 Eh
Dispersion correction -0.01026588 Eh
Final Single Point Energy -2975.12367168 Eh
Nuclear Repulsion 680.91954984 Eh
Zero point vibrational energy 0.14985262 Eh
Total enthalpy -2974.96245884 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01350991 Eh
Rotational entropy 0.01410301 Eh
Translational entropy 0.01974301 Eh
Final entropy 0.04735592 Eh
Final Gibbs free energy -2975.00981477 Eh

Report data Creative Commons License
This HTML file Creative Commons License