GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT AgMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292014
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: CH3Ag
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
Ag1 C2 2.087950
C2 H5 1.088027
C2 H3 1.088020
C2 H4 1.088013

Total SCF energy

Value Units
Total Energy -186.91402576 Eh
Nuclear Repulsion 49.71953496 Eh
Electronic Energy -236.63356072 Eh
One Electron Energy -413.23743439 Eh
Two Electron Energy 176.60387367 Eh
Potential Energy -282.87820236 Eh
Kinetic Energy 95.96417660 Eh
Virial Ratio 2.94774792
Dispersion correction -0.000153019 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.53262 24.47114 0.93852
y 0.00009 -0.00012 -0.00003
z -0.00018 0.00021 0.00003
μ [Debye] 2.38553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -186.91402576 Eh
Final Single Point Energy -186.9149895
Nuclear Repulsion 49.71953496 Eh
Zero point vibrational energy 0.03491016 Eh
Dispersion correction -0.000153019 Eh
Total enthalpy -186.87579205 Eh
Final Gibbs free energy -186.90458102 Eh

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