GENERAL INFO

Title: /L=CO2 H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478821
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: H2O
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

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 0.965110
O1 H3 0.965110

Solvation input

CPCM Dielectric -0.01215120Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -76.32431195 Eh
Nuclear Repulsion 9.11937986 Eh
Electronic Energy -85.44369182 Eh
One Electron Energy -123.05090054 Eh
Two Electron Energy 37.60720872 Eh
Potential Energy -153.31723542 Eh
Kinetic Energy 76.99292347 Eh
Virial Ratio 1.99131594

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.98681 -0.00676 0.98005
μ [Debye] 2.49109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.32431195 Eh
Dispersion correction -0.00015719 Eh
Final Single Point Energy -76.324475 Eh
CPCM Dielectric -0.0121512 Eh
Nuclear Repulsion 9.11937986 Eh
Zero point vibrational energy 0.02118309 Eh
Total enthalpy -76.29951266 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000281 Eh
Rotational entropy 0.00498785 Eh
Translational entropy 0.0164438 Eh
Final entropy 0.02143446 Eh
Final Gibbs free energy -76.32094712 Eh

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