GENERAL INFO

Title: ACE-H_W_2_A_0_d_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261521
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 1.480334
C1 H3 1.096120
C1 H2 1.091060
C1 H4 1.087266
C5 C6 1.484501
C5 O10 1.251581
C6 H9 1.095817
C6 H8 1.091052
C6 H7 1.087497
O10 H11 1.081256
O12 H14 0.960554
O12 H13 0.960461
O15 H16 0.990149
O15 H17 0.961278

Total SCF energy

Value Units
Total Energy -346.64072176 Eh
Nuclear Repulsion 252.77534145 Eh
Electronic Energy -599.41606321 Eh
One Electron Energy -963.92129246 Eh
Two Electron Energy 364.50522926 Eh
Potential Energy -691.82371752 Eh
Kinetic Energy 345.18299576 Eh
Virial Ratio 2.00422305
Dispersion correction -0.015999700 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.11634 2.20825 0.09191
y 0.68595 -0.89480 -0.20885
z -1.42238 0.98693 -0.43545
μ [Debye] 1.24959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.64072176 Eh
Final Single Point Energy -346.65672139
Nuclear Repulsion 252.77534145 Eh
Zero point vibrational energy 0.14507914 Eh
Dispersion correction -0.015999700 Eh
Total enthalpy -346.49930989 Eh
Final Gibbs free energy -346.5475743 Eh

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