GENERAL INFO

Title: /Catalytic_cycle/ZnMg CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215999
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: CO2
Calculation type: Geometry optimization Minimum
Method: DFT ( BP86 )

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 C2 1.174458
C2 O3 1.174458

Solvation input

CPCM Dielectric -0.00106433Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500

Total SCF energy

Value Units
Total Energy -188.45808624 Eh
Nuclear Repulsion 57.79738167 Eh
Electronic Energy -246.25546791 Eh
One Electron Energy -371.54500163 Eh
Two Electron Energy 125.28953372 Eh
Potential Energy -375.40861182 Eh
Kinetic Energy 186.95052558 Eh
Virial Ratio 2.00806396
Dispersion correction -0.001407672 Eh

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 -0.00000 0.00000 0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -188.45808624 Eh
Final Single Point Energy -188.45952041
CPCM Dielectric -0.00106433 Eh
Nuclear Repulsion 57.79738167 Eh
Zero point vibrational energy 0.01131214 Eh
Dispersion correction -0.001407672 Eh

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