GENERAL INFO

Title: MeOH2_W_1_A_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261507
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: CH7O2
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 1.478610
C1 H4 1.087508
C1 H3 1.085969
C1 H2 1.085713
O5 H7 1.056096
O5 H6 0.966702
O8 H9 0.962364
O8 H10 0.961814

Total SCF energy

Value Units
Total Energy -192.63003144 Eh
Nuclear Repulsion 90.10158916 Eh
Electronic Energy -282.73162060 Eh
One Electron Energy -434.38593167 Eh
Two Electron Energy 151.65431107 Eh
Potential Energy -384.44844444 Eh
Kinetic Energy 191.81841300 Eh
Virial Ratio 2.00423118
Dispersion correction -0.006215842 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.90061 1.23610 0.33548
y 0.95974 -1.12058 -0.16084
z 0.60865 -0.16784 0.44081
μ [Debye] 1.46619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -192.63003144 Eh
Final Single Point Energy -192.63624915
Nuclear Repulsion 90.10158916 Eh
Zero point vibrational energy 0.08804881 Eh
Dispersion correction -0.006215842 Eh
Total enthalpy -192.54148915 Eh
Final Gibbs free energy -192.57602332 Eh

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