GENERAL INFO

Title: H_H2O_5_c_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261465
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: H11O5
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H3 1.197458
O1 H4 1.005503
O1 H2 0.962554
H3 O8 1.198716
O5 H7 0.969398
O5 H6 0.959828
O8 H10 1.005310
O8 H9 0.962508
O11 H12 0.963128
O11 H13 0.963127
O14 H16 0.969361
O14 H15 0.959805

Total SCF energy

Value Units
Total Energy -382.80445457 Eh
Nuclear Repulsion 217.81343654 Eh
Electronic Energy -600.61789111 Eh
One Electron Energy -949.99797925 Eh
Two Electron Energy 349.38008814 Eh
Potential Energy -764.13501225 Eh
Kinetic Energy 381.33055768 Eh
Virial Ratio 2.00386514
Dispersion correction -0.009408845 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.58427 0.88412 -0.70015
y -0.71267 0.39435 -0.31832
z 0.69634 -0.39169 0.30464
μ [Debye] 2.10270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.80445457 Eh
Final Single Point Energy -382.81456502
Nuclear Repulsion 217.81343654 Eh
Zero point vibrational energy 0.13364595 Eh
Dispersion correction -0.009408845 Eh
Total enthalpy -382.66755397 Eh
Final Gibbs free energy -382.71563722 Eh

Report data Creative Commons License
This HTML file Creative Commons License