GENERAL INFO

Title: /Solvents MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200637
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C3 1.411798
O1 H2 0.955493
C3 H5 1.094920
C3 H6 1.094916
C3 H4 1.088635

Total SCF energy

Value Units
Total Energy -115.73906526 Eh
Nuclear Repulsion 40.42699425 Eh
Electronic Energy -156.16605951 Eh
One Electron Energy -237.29205396 Eh
Two Electron Energy 81.12599446 Eh
Potential Energy -231.05313846 Eh
Kinetic Energy 115.31407321 Eh
Virial Ratio 2.00368552
Dispersion correction -0.000238917 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.15021 -1.80108 0.34913
y 0.73063 -0.17599 0.55464
z 0.00015 0.00027 0.00042
μ [Debye] 1.66584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -115.73906526 Eh
Final Single Point Energy -115.74110126
Nuclear Repulsion 40.42699425 Eh
Zero point vibrational energy 0.05170604 Eh
Dispersion correction -0.000238917 Eh

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