GENERAL INFO

Title: /Orca H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194867
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: H2O
Calculation type: Single point
Method: DFT ( wB97M-V )

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 H3 0.962005
O1 H2 0.962005

Solvation input

CPCM Dielectric -0.00540800Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -76.44014128 Eh
Nuclear Repulsion 9.15094912 Eh
Electronic Energy -85.59109040 Eh
One Electron Energy -123.01533858 Eh
Two Electron Energy 37.42424818 Eh
Potential Energy -152.68526034 Eh
Kinetic Energy 76.24511907 Eh
Virial Ratio 2.00255783

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.57086 -0.08323 0.48763
y 0.80774 -0.11764 0.69010
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.14781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.44014128 Eh
Final Single Point Energy -76.44014128
CPCM Dielectric -0.005408 Eh
Nuclear Repulsion 9.15094912 Eh

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