GENERAL INFO

Title: Se_33_P_1_33_O_P_1_33_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488080
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSe
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 Se2 1.626359
Se2 C3 1.928421
Se2 C10 1.930111
C3 C8 1.380211
C3 C4 1.393584
C4 C5 1.388829
C4 C9 1.465585
C5 C6 1.387259
C5 H15 1.082597
C6 C7 1.388670
C6 H16 1.081790
C7 C8 1.389104
C7 H17 1.081572
C8 H18 1.082682
C9 C14 1.388763
C9 C10 1.394009
C10 C11 1.380363
C11 C12 1.389271
C11 H19 1.082689
C12 H20 1.081633
C12 C13 1.388717
C13 C14 1.387117
C13 H21 1.081832
C14 H22 1.082495

Total SCF energy

Value Units
Total Energy -2936.54724365 Eh
Nuclear Repulsion 1189.77566530 Eh
Electronic Energy -4126.32290895 Eh
One Electron Energy -6434.82075677 Eh
Two Electron Energy 2308.49784783 Eh
Potential Energy -5867.39742183 Eh
Kinetic Energy 2930.85017818 Eh
Virial Ratio 2.00194383

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.02459 -0.96278 0.06181
y -26.09256 24.52312 -1.56945
z 2.81886 -3.74096 -0.92209
μ [Debye] 4.62945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2936.54724365 Eh
Dispersion correction -0.01679368 Eh
Final Single Point Energy -2936.53348031 Eh
Nuclear Repulsion 1189.7756653 Eh
Zero point vibrational energy 0.16874088 Eh
Total enthalpy -2936.35327637 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01279209 Eh
Rotational entropy 0.01520336 Eh
Translational entropy 0.02015275 Eh
Final entropy 0.04814821 Eh
Final Gibbs free energy -2936.40142458 Eh

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