GENERAL INFO

Title: C_36_R_1_36_R_1_36_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487135
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4P2
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 2

Bond distances

Atom1 Atom2 Distance
P1 C2 1.605479
P1 H5 1.403557
P1 H4 1.403528
C2 P3 1.605468
P3 H6 1.403551
P3 H7 1.403541

Total SCF energy

Value Units
Total Energy -721.40141833 Eh
Nuclear Repulsion 132.55513299 Eh
Electronic Energy -853.95655132 Eh
One Electron Energy -1241.25185416 Eh
Two Electron Energy 387.29530284 Eh
Potential Energy -1441.59304002 Eh
Kinetic Energy 720.19162169 Eh
Virial Ratio 2.00167983

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00046 0.00073 0.00028
y -0.00013 0.00043 0.00030
z 0.00047 0.00033 0.00080
μ [Debye] 0.00228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.40141833 Eh
Dispersion correction -0.00266753 Eh
Final Single Point Energy -721.39895542 Eh
Nuclear Repulsion 132.55513299 Eh
Zero point vibrational energy 0.04124494 Eh
Total enthalpy -721.35192289 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00307498 Eh
Rotational entropy 0.01128239 Eh
Translational entropy 0.01851919 Eh
Final entropy 0.03287656 Eh
Final Gibbs free energy -721.38479946 Eh

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