GENERAL INFO

Title: /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_1mer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254909
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C3H9O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.498738
C1 H2 1.090711
C1 H4 1.090534
C1 H3 1.089051
C5 O11 1.583640
C5 C7 1.498737
C5 H6 1.089264
C7 H10 1.090712
C7 H9 1.090535
C7 H8 1.089050
O11 H13 0.968246
O11 H12 0.968245

Total SCF energy

Value Units
Total Energy -194.70416197 Eh
Nuclear Repulsion 141.72000030 Eh
Electronic Energy -336.42416227 Eh
One Electron Energy -535.64508095 Eh
Two Electron Energy 199.22091868 Eh
Potential Energy -388.42037680 Eh
Kinetic Energy 193.71621483 Eh
Virial Ratio 2.00509997
Dispersion correction -0.002800940 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00030 -0.00054 -0.00024
y -1.70227 2.93905 1.23678
z 0.28277 0.17809 0.46086
μ [Debye] 3.35479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -194.70416197 Eh
Final Single Point Energy -194.70711178
Nuclear Repulsion 141.7200003 Eh
Zero point vibrational energy 0.12095972 Eh
Dispersion correction -0.002800940 Eh
Total enthalpy -194.57924746 Eh
Final Gibbs free energy -194.61406113 Eh

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