GENERAL INFO

Title: ACE-H_W_2_A_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261524
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 1.475021
C1 H3 1.095523
C1 H2 1.090698
C1 H4 1.087393
C5 C6 1.478908
C5 O10 1.260229
C6 H9 1.096747
C6 H8 1.089255
C6 H7 1.086972
O10 H11 1.017670
O12 H13 0.962206
O12 H14 0.961996
O15 H17 0.961074
O15 H16 0.960974

Total SCF energy

Value Units
Total Energy -346.63052076 Eh
Nuclear Repulsion 266.13514124 Eh
Electronic Energy -612.76566200 Eh
One Electron Energy -990.34159879 Eh
Two Electron Energy 377.57593678 Eh
Potential Energy -691.99472527 Eh
Kinetic Energy 345.36420451 Eh
Virial Ratio 2.00366661
Dispersion correction -0.017227601 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.53201 2.10548 0.57347
y 0.80521 -0.48845 0.31676
z 2.52025 -2.25483 0.26542
μ [Debye] 1.79669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.63052076 Eh
Final Single Point Energy -346.64969467
Nuclear Repulsion 266.13514124 Eh
Zero point vibrational energy 0.14572616 Eh
Dispersion correction -0.017227601 Eh
Total enthalpy -346.49436835 Eh
Final Gibbs free energy -346.53733887 Eh

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