GENERAL INFO

Title: /Solvents H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200639
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: H2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

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 0.956320
O1 H3 0.956311

Total SCF energy

Value Units
Total Energy -76.44219882 Eh
Nuclear Repulsion 9.15711598 Eh
Electronic Energy -85.59931480 Eh
One Electron Energy -123.07465478 Eh
Two Electron Energy 37.47533998 Eh
Potential Energy -152.61021869 Eh
Kinetic Energy 76.16801987 Eh
Virial Ratio 2.00359966
Dispersion correction -0.000001276 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55930 -0.11506 0.44424
y 0.79137 -0.16283 0.62854
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.95638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.44219882 Eh
Final Single Point Energy -76.4427341
Nuclear Repulsion 9.15711598 Eh
Zero point vibrational energy 0.02171487 Eh
Dispersion correction -0.000001276 Eh

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