GENERAL INFO

Title: /Bulk-reactions CH3O+H2O2-CH3OH+OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501014
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH5O3
Calculation type: Geometry optimization TS
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.100311
C1 H2 1.094680
C1 O5 1.378194
C1 H3 1.107897
O5 H9 1.291131
O6 O7 1.403799
O6 H8 0.970691
O7 H9 1.096479

Total SCF energy

Value Units
Total Energy -266.59550245085296 Eh
Nuclear Repulsion 128.88362417105355 Eh
Electronic Energy -395.47912306497449 Eh
One Electron Energy -620.97401462118364 Eh
Two Electron Energy 225.49489155620913 Eh
Potential Energy -532.23679837325994 Eh
Kinetic Energy 265.64129592240698 Eh
Virial Ratio 2.00359208655843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.378192171 0.196586772 0.574778944
y 1.750856659 -0.937543009 0.813313651
z -3.841730678 3.445001359 -0.396729319
μ [Debye] 2.724878684

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -266.59550245 Eh
Dispersion correction -0.0065345 Eh
Final Single Point Energy -266.60316514 Eh
Nuclear Repulsion 128.88362417 Eh
Zero point vibrational energy 0.06169081 Eh
<S^2> 0.756 (expected value: 0.75)
Total enthalpy -266.53424552 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00547886 Eh
Rotational entropy 0.01183847 Eh
Translational entropy 0.01826218 Eh
Final entropy 0.03623397 Eh
Final Gibbs free energy -266.57059474 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.100311
C1 H2 1.094680
C1 O5 1.378194
C1 H3 1.107897
O5 H9 1.291131
O6 O7 1.403799
O6 H8 0.970691
O7 H9 1.096479

Solvation input

CPCM Dielectric -0.01971614341532Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 1.5200

Total SCF energy

Value Units
Total Energy -266.60852060906052 Eh
Nuclear Repulsion 129.16505578297222 Eh
Electronic Energy -395.75829673350984 Eh
One Electron Energy -621.66367670166414 Eh
Two Electron Energy 225.90537996815434 Eh
Potential Energy -532.18225932214818 Eh
Kinetic Energy 265.57373871308766 Eh
Virial Ratio 2.00389640143256

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.378192171 0.468536050 0.846728221
y 1.750856659 -0.667806699 1.083049961
z -3.841730678 3.335473255 -0.506257423
μ [Debye] 3.723749231

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -266.60852061 Eh
Dispersion correction -0.0065345 Eh
Final Single Point Energy -266.61505511 Eh
CPCM Dielectric -0.01971614 Eh
Nuclear Repulsion 129.16505578 Eh
<S^2> 0.756 (expected value: 0.75)

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