GENERAL INFO

Title: MeOH2_W_2_A_0_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261503
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: CH9O3
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 1.453290
C1 H4 1.089250
C1 H3 1.088078
C1 H2 1.087100
O5 H7 1.311223
O5 H6 0.961223
H7 O8 1.104677
O8 H9 1.016978
O8 H10 0.963581
O11 H13 0.961678
O11 H12 0.961257

Total SCF energy

Value Units
Total Energy -269.12948006 Eh
Nuclear Repulsion 138.90856329 Eh
Electronic Energy -408.03804335 Eh
One Electron Energy -635.64864609 Eh
Two Electron Energy 227.61060274 Eh
Potential Energy -537.29110744 Eh
Kinetic Energy 268.16162737 Eh
Virial Ratio 2.00360921
Dispersion correction -0.008062587 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.70451 1.40848 0.70397
y -0.64486 1.35261 0.70775
z -0.90282 1.03067 0.12785
μ [Debye] 2.55806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -269.12948006 Eh
Final Single Point Energy -269.14497555
Nuclear Repulsion 138.90856329 Eh
Zero point vibrational energy 0.11207658 Eh
Dispersion correction -0.008062587 Eh
Total enthalpy -269.01782499 Eh
Final Gibbs free energy -269.05515917 Eh

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