GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT Ag_isoprene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292015
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C6H11Ag
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 2.107624
C2 C5 1.526993
C2 H4 1.091203
C2 H3 1.090448
C5 C8 1.500599
C5 H6 1.095393
C5 H7 1.092730
C8 C9 1.330994
C8 H14 1.089078
C9 C15 1.502968
C9 C10 1.502393
C10 H12 1.093364
C10 H13 1.093324
C10 H11 1.087620
C15 H17 1.093648
C15 H18 1.093611
C15 H16 1.089565

Total SCF energy

Value Units
Total Energy -382.25685631 Eh
Nuclear Repulsion 352.97087497 Eh
Electronic Energy -735.22773128 Eh
One Electron Energy -1278.23003674 Eh
Two Electron Energy 543.00230546 Eh
Potential Energy -672.56336093 Eh
Kinetic Energy 290.30650462 Eh
Virial Ratio 2.31673542
Dispersion correction -0.005518010 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -128.62081 129.24370 0.62289
y -9.70751 9.28663 -0.42088
z -6.30628 6.32395 0.01767
μ [Debye] 1.91134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.25685631 Eh
Final Single Point Energy -382.27197307
Nuclear Repulsion 352.97087497 Eh
Zero point vibrational energy 0.15466637 Eh
Dispersion correction -0.005518010 Eh
Total enthalpy -382.1069683 Eh
Final Gibbs free energy -382.15284445 Eh

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