GENERAL INFO

Title: MeOH2_W_2_A_0_c_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261502
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: CH9O3
Calculation type: Geometry optimization
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 1.454044
C1 H4 1.089473
C1 H3 1.087935
C1 H2 1.087447
O5 H7 1.311580
O5 H6 0.962241
H7 O11 1.110585
O8 H10 0.961908
O8 H9 0.961534
O11 H13 1.016644
O11 H12 0.963904

Total SCF energy

Value Units
Total Energy -269.12820089 Eh
Nuclear Repulsion 143.13265454 Eh
Electronic Energy -412.26085544 Eh
One Electron Energy -643.98962246 Eh
Two Electron Energy 231.72876703 Eh
Potential Energy -537.29240310 Eh
Kinetic Energy 268.16420220 Eh
Virial Ratio 2.00359481
Dispersion correction -0.008255079 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.09692 0.54712 0.45021
y 1.43979 -2.02693 -0.58713
z 0.28736 -0.45076 -0.16340
μ [Debye] 1.92592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -269.12820089 Eh
Final Single Point Energy -269.14418722
Nuclear Repulsion 143.13265454 Eh
Zero point vibrational energy 0.11222004 Eh
Dispersion correction -0.008255079 Eh
Total enthalpy -269.01779152 Eh
Final Gibbs free energy -269.05303817 Eh

Report data Creative Commons License
This HTML file Creative Commons License