GENERAL INFO

Title: C_2_P_1_2_O_P_1_2_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487048
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H4O
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 C2 1.498716
C1 H4 1.108340
C1 O3 1.198759
C2 H7 1.092259
C2 H5 1.087352
C2 H6 1.092135

Total SCF energy

Value Units
Total Energy -153.50459283 Eh
Nuclear Repulsion 69.94688545 Eh
Electronic Energy -223.45147828 Eh
One Electron Energy -346.49381514 Eh
Two Electron Energy 123.04233686 Eh
Potential Energy -305.95041654 Eh
Kinetic Energy 152.44582370 Eh
Virial Ratio 2.00694522

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.02671 3.17772 -0.84899
y 1.83366 -1.15817 0.67549
z -0.15995 0.19758 0.03762
μ [Debye] 2.75932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -153.50459283 Eh
Dispersion correction -0.00178165 Eh
Final Single Point Energy -153.49585564 Eh
Nuclear Repulsion 69.94688545 Eh
Zero point vibrational energy 0.05738109 Eh
Total enthalpy -153.43369355 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00167616 Eh
Rotational entropy 0.01027024 Eh
Translational entropy 0.01771022 Eh
Final entropy 0.02965661 Eh
Final Gibbs free energy -153.46335016 Eh

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