GENERAL INFO

Title: C_6_P_1_6_O_P_1_6_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487240
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10O
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
O1 C2 1.209759
C2 C9 1.491531
C2 C3 1.491417
C3 C4 1.393179
C3 C8 1.394038
C4 C5 1.386634
C4 H15 1.082274
C5 C6 1.386307
C5 H16 1.081828
C6 H17 1.082148
C6 C7 1.388856
C7 H18 1.081891
C7 C8 1.383555
C8 H19 1.081816
C9 C10 1.393855
C9 C14 1.393206
C10 C11 1.383552
C10 H20 1.081865
C11 H21 1.081895
C11 C12 1.388637
C12 C13 1.386518
C12 H22 1.082160
C13 H23 1.081844
C13 C14 1.386470
C14 H24 1.082265

Total SCF energy

Value Units
Total Energy -575.37859966 Eh
Nuclear Repulsion 779.30263659 Eh
Electronic Energy -1354.68123625 Eh
One Electron Energy -2324.52314102 Eh
Two Electron Energy 969.84190477 Eh
Potential Energy -1146.39800970 Eh
Kinetic Energy 571.01941003 Eh
Virial Ratio 2.00763405

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67085 0.50943 -0.16142
y -4.60409 3.47647 -1.12762
z 1.74204 -1.31410 0.42794
μ [Debye] 3.09297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -575.37859966 Eh
Dispersion correction -0.01644912 Eh
Final Single Point Energy -575.360969 Eh
Nuclear Repulsion 779.30263659 Eh
Zero point vibrational energy 0.19770185 Eh
Total enthalpy -575.15186429 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01287818 Eh
Rotational entropy 0.01497334 Eh
Translational entropy 0.01972108 Eh
Final entropy 0.0475726 Eh
Final Gibbs free energy -575.19943689 Eh

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