GENERAL INFO

Title: ACE-H_W_2_A_0_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261523
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H11O3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.467828
C1 H2 1.096223
C1 H3 1.089435
C1 H4 1.086749
C5 C6 1.472932
C5 O10 1.274019
C6 H8 1.095204
C6 H7 1.089433
C6 H9 1.088299
O10 H11 0.970525
O12 H14 0.961234
O12 H13 0.961030
O15 H16 0.961042
O15 H17 0.960970

Total SCF energy

Value Units
Total Energy -346.61635744 Eh
Nuclear Repulsion 266.74205801 Eh
Electronic Energy -613.35841544 Eh
One Electron Energy -991.68315337 Eh
Two Electron Energy 378.32473793 Eh
Potential Energy -691.80220572 Eh
Kinetic Energy 345.18584828 Eh
Virial Ratio 2.00414417
Dispersion correction -0.017695236 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.06615 0.04202 0.10817
y -0.44505 0.10683 -0.33822
z -3.23218 3.15795 -0.07422
μ [Debye] 0.92208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.61635744 Eh
Final Single Point Energy -346.63407192
Nuclear Repulsion 266.74205801 Eh
Zero point vibrational energy 0.14531953 Eh
Dispersion correction -0.017695236 Eh
Total enthalpy -346.47505381 Eh
Final Gibbs free energy -346.52539696 Eh

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