GENERAL INFO

Title: H2O_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451577
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: H2O
Calculation type: Geometry optimization Minimum
Method: DFT ( TPSS )

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 H2 0.969476
O1 H3 0.969458

Solvation input

CPCM Dielectric -0.01083961921297Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -76.47657419761018 Eh
Nuclear Repulsion 9.06508322646130 Eh
Electronic Energy -85.53081780485850 Eh
One Electron Energy -122.91621527571472 Eh
Two Electron Energy 37.38539747085622 Eh
Potential Energy -152.64763731224264 Eh
Kinetic Energy 76.17106311463246 Eh
Virial Ratio 2.00401085491636

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.814796802 -0.083727143 0.731069659
y 0.000000000 0.000000000 0.000000000
z 0.575859661 -0.059131658 0.516728004
μ [Debye] 2.275541980

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -76.4765742 Eh
Dispersion correction -0.00042049 Eh
Final Single Point Energy -76.47700086 Eh
CPCM Dielectric -0.01083962 Eh
Nuclear Repulsion 9.06508323 Eh
Zero point vibrational energy 0.02071567 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -76.45250527 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000358 Eh
Rotational entropy 0.00500272 Eh
Translational entropy 0.0164438 Eh
Final entropy 0.0214501 Eh
Final Gibbs free energy -76.47395538 Eh

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