GENERAL INFO

Title: C_35_P_1_35_O_P_1_35_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487120
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3OP
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 P2 1.859917
C1 O3 1.196212
C1 H4 1.108927
P2 H6 1.409674
P2 H5 1.412817

Total SCF energy

Value Units
Total Energy -455.80659205 Eh
Nuclear Repulsion 95.43468544 Eh
Electronic Energy -551.24127749 Eh
One Electron Energy -817.62672109 Eh
Two Electron Energy 266.38544359 Eh
Potential Energy -910.42274586 Eh
Kinetic Energy 454.61615380 Eh
Virial Ratio 2.00261856

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.94558 -0.29859 0.64698
y -1.88809 1.38124 -0.50685
z 0.08031 -0.42346 -0.34314
μ [Debye] 2.26381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.80659205 Eh
Dispersion correction -0.00187952 Eh
Final Single Point Energy -455.80009605 Eh
Nuclear Repulsion 95.43468544 Eh
Zero point vibrational energy 0.0371713 Eh
Total enthalpy -455.75787231 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00203308 Eh
Rotational entropy 0.01089496 Eh
Translational entropy 0.0181944 Eh
Final entropy 0.03112244 Eh
Final Gibbs free energy -455.78899475 Eh

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