GENERAL INFO

Title: Cu_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451572
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: Cu
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 2

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.61482945634999Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.6800

Total SCF energy

Value Units
Total Energy -1639.99151092094394 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -1639.37668197849007 Eh
One Electron Energy -2260.84898852878632 Eh
Two Electron Energy 621.47230655029614 Eh
Potential Energy -3277.09569488529542 Eh
Kinetic Energy 1637.10418396435125 Eh
Virial Ratio 2.00176367941935

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000005 -0.000000005
y 0.000000000 0.000000002 0.000000002
z 0.000000000 -0.000000002 -0.000000002
μ [Debye] 0.000000014

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1639.99151092 Eh
Dispersion correction 0 Eh
Final Single Point Energy -1639.99151092 Eh
CPCM Dielectric -0.61482946 Eh
Nuclear Repulsion 0 Eh
<S^2> 0.75 (expected value: 0.75)

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