GENERAL INFO

Title: C_36_P_1_36_O_P_1_36_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487132
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4OP2
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
P1 C2 1.875686
P1 H6 1.412800
P1 H5 1.409558
C2 O4 1.197061
P3 H8 1.409686
P3 H7 1.412564
P3 C2 1.874804

Total SCF energy

Value Units
Total Energy -797.35473918 Eh
Nuclear Repulsion 199.43551002 Eh
Electronic Energy -996.79024920 Eh
One Electron Energy -1497.50700695 Eh
Two Electron Energy 500.71675775 Eh
Potential Energy -1593.03444271 Eh
Kinetic Energy 795.67970353 Eh
Virial Ratio 2.00210516

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.58960 -0.55382 0.03578
y -3.41425 2.49584 -0.91840
z -0.34607 0.67138 0.32532
μ [Debye] 2.47819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -797.35473918 Eh
Dispersion correction -0.00365217 Eh
Final Single Point Energy -797.35029947 Eh
Nuclear Repulsion 199.43551002 Eh
Zero point vibrational energy 0.04601452 Eh
Total enthalpy -797.297324 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00544606 Eh
Rotational entropy 0.01254731 Eh
Translational entropy 0.01878346 Eh
Final entropy 0.03677682 Eh
Final Gibbs free energy -797.33410082 Eh

Report data Creative Commons License
This HTML file Creative Commons License