GENERAL INFO

Title: MeOH2_W_1_A_1_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261505
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C2H11O3
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 O5 1.448126
C1 H4 1.089724
C1 H3 1.088803
C1 H2 1.087466
O5 H6 0.960269
H7 O8 1.061993
O8 H9 1.057194
O8 H10 0.963256
C11 O15 1.448493
C11 H12 1.089788
C11 H14 1.088836
C11 H13 1.087516
O15 H16 0.960431

Total SCF energy

Value Units
Total Energy -308.45833103 Eh
Nuclear Repulsion 194.70560504 Eh
Electronic Energy -503.16393607 Eh
One Electron Energy -798.06592804 Eh
Two Electron Energy 294.90199197 Eh
Potential Energy -615.80396111 Eh
Kinetic Energy 307.34563008 Eh
Virial Ratio 2.00362036
Dispersion correction -0.011390512 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.58417 -0.49896 0.08522
y -1.26817 1.91061 0.64245
z -1.30527 1.71346 0.40819
μ [Debye] 1.94679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.45833103 Eh
Final Single Point Energy -308.48118965
Nuclear Repulsion 194.70560504 Eh
Zero point vibrational energy 0.14134928 Eh
Dispersion correction -0.011390512 Eh
Total enthalpy -308.31960277 Eh
Final Gibbs free energy -308.35822653 Eh

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