GENERAL INFO

Title: /Bulk-reactions CH3OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501004
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH4O2
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )
Calculation type: Geometry optimization
Method:
Calculation type: Single point
Method: DFT ( B3LYP )
Calculation type: Single point
Method:

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 H7 0.968542
O1 O2 1.452429
O2 C3 1.414645
C3 H6 1.092795
C3 H4 1.094184
C3 H5 1.091494

Total SCF energy

Value Units
Total Energy -190.84373287851153 Eh
Nuclear Repulsion 80.78402608876439 Eh
Electronic Energy -271.62775399888483 Eh
One Electron Energy -421.09732745092828 Eh
Two Electron Energy 149.46957345204348 Eh
Potential Energy -380.90369037454877 Eh
Kinetic Energy 190.05995749603727 Eh
Virial Ratio 2.00412383225168

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.547791035 -2.408845097 0.138945938
y 0.866606156 -0.429722021 0.436884135
z 1.590475044 -1.102879605 0.487595439
μ [Debye] 1.701150477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -190.84373288 Eh
Dispersion correction -0.00433224 Eh
Final Single Point Energy -190.84826213 Eh
Nuclear Repulsion 80.78402609 Eh
Zero point vibrational energy 0.05437712 Eh
Total enthalpy -190.78860297 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00251834 Eh
Rotational entropy 0.01039766 Eh
Translational entropy 0.01783295 Eh
Final entropy 0.03074896 Eh
Final Gibbs free energy -190.81935193 Eh

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 H7 0.968542
O1 O2 1.452429
O2 C3 1.414645
C3 H6 1.092795
C3 H4 1.094184
C3 H5 1.091494

Solvation input

CPCM Dielectric -0.01507466950766Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -190.85302155139166 Eh
Nuclear Repulsion 80.96289014595088 Eh
Electronic Energy -271.80460176692350 Eh
One Electron Energy -421.59330349245465 Eh
Two Electron Energy 149.78870172553115 Eh
Potential Energy -380.95632489752501 Eh
Kinetic Energy 190.10330334613334 Eh
Virial Ratio 2.00394374107163

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.547791035 -2.360526311 0.187264725
y 0.866606156 -0.300581827 0.566024329
z 1.590475044 -0.955698615 0.634776430
μ [Debye] 2.213543777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -190.85302155 Eh
Dispersion correction -0.00433224 Eh
Final Single Point Energy -190.85735379 Eh
CPCM Dielectric -0.01507467 Eh
Nuclear Repulsion 80.96289015 Eh

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