GENERAL INFO

Title: C_5_P_1_5_O_P_1_5_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487228
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8O
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 H12 1.091405
C1 H10 1.091243
C1 H11 1.086883
C1 C2 1.509573
C2 C3 1.493436
C2 O9 1.207098
C3 C4 1.392792
C3 C8 1.394644
C4 H13 1.082077
C4 C5 1.386375
C5 C6 1.386164
C5 H14 1.081775
C6 H15 1.082136
C6 C7 1.388955
C7 C8 1.383146
C7 H16 1.081943
C8 H17 1.081576

Total SCF energy

Value Units
Total Energy -384.06565057 Eh
Nuclear Repulsion 403.17139132 Eh
Electronic Energy -787.23704189 Eh
One Electron Energy -1318.47667426 Eh
Two Electron Energy 531.23963237 Eh
Potential Energy -765.24666286 Eh
Kinetic Energy 381.18101228 Eh
Virial Ratio 2.00756763

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.58095 -1.12625 -0.54530
y 3.26632 -2.46921 0.79711
z 2.89714 -2.19791 0.69923
μ [Debye] 3.03067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.06565057 Eh
Dispersion correction -0.00959416 Eh
Final Single Point Energy -384.0513186 Eh
Nuclear Repulsion 403.17139132 Eh
Zero point vibrational energy 0.14246735 Eh
Total enthalpy -383.9003142 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0078573 Eh
Rotational entropy 0.01364479 Eh
Translational entropy 0.01913124 Eh
Final entropy 0.04063333 Eh
Final Gibbs free energy -383.94094753 Eh

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