GENERAL INFO

Title: C_38_P_1_38_O_P_1_38_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487156
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11OP
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
C1 H8 1.113283
C1 P2 1.844165
C1 O7 1.201214
P2 C3 1.850701
P2 C5 1.858545
C3 C4 1.524817
C3 H9 1.093123
C3 H10 1.091376
C4 H11 1.088385
C4 H12 1.090283
C4 H13 1.090066
C5 H15 1.093832
C5 H14 1.092060
C5 C6 1.522184
C6 H17 1.090914
C6 H18 1.089554
C6 H16 1.090644

Total SCF energy

Value Units
Total Energy -612.74428209 Eh
Nuclear Repulsion 382.77910956 Eh
Electronic Energy -995.52339164 Eh
One Electron Energy -1599.55924440 Eh
Two Electron Energy 604.03585276 Eh
Potential Energy -1222.85272816 Eh
Kinetic Energy 610.10844607 Eh
Virial Ratio 2.00432027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.12345 -2.32428 0.79917
y -6.63007 5.95235 -0.67772
z -2.87625 3.13479 0.25854
μ [Debye] 2.74327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -612.74428209 Eh
Dispersion correction -0.0095188 Eh
Final Single Point Energy -612.72969247 Eh
Nuclear Repulsion 382.77910956 Eh
Zero point vibrational energy 0.1568292 Eh
Total enthalpy -612.56237291 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0118522 Eh
Rotational entropy 0.01352565 Eh
Translational entropy 0.01910705 Eh
Final entropy 0.0444849 Eh
Final Gibbs free energy -612.6068578 Eh

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