GENERAL INFO

Title: /Bulk-reactions CH3OOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501005
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH4O3
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
C1 H4 1.091207
C1 H2 1.090417
C1 H3 1.091483
C1 O5 1.425576
O5 O6 1.426124
O6 O7 1.430774
O7 H8 0.971372

Total SCF energy

Value Units
Total Energy -265.99044457602150 Eh
Nuclear Repulsion 133.32789645560231 Eh
Electronic Energy -399.31832674863006 Eh
One Electron Energy -629.10200808966147 Eh
Two Electron Energy 229.78368134103138 Eh
Potential Energy -530.94528605395817 Eh
Kinetic Energy 264.95484147793661 Eh
Virial Ratio 2.00390860228222

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.192828677 -2.963439407 0.229389270
y 2.056244996 -1.788509946 0.267735050
z -0.192520554 -0.169244248 -0.361764802
μ [Debye] 1.283986099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -265.99044458 Eh
Dispersion correction -0.0056647 Eh
Final Single Point Energy -265.99630213 Eh
Nuclear Repulsion 133.32789646 Eh
Zero point vibrational energy 0.05812636 Eh
Total enthalpy -265.93217547 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00367704 Eh
Rotational entropy 0.01136031 Eh
Translational entropy 0.01824006 Eh
Final entropy 0.03327741 Eh
Final Gibbs free energy -265.96545289 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
C1 H4 1.091207
C1 H2 1.090417
C1 H3 1.091483
C1 O5 1.425576
O5 O6 1.426124
O6 O7 1.430774
O7 H8 0.971372

Solvation input

CPCM Dielectric -0.01526031843445Eh

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 -266.00005438039955 Eh
Nuclear Repulsion 133.53095709308124 Eh
Electronic Energy -399.51949518888728 Eh
One Electron Energy -629.67560773516334 Eh
Two Electron Energy 230.15611254627606 Eh
Potential Energy -530.99420798037636 Eh
Kinetic Energy 264.99415359997687 Eh
Virial Ratio 2.00379593574710

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.192828677 -2.903087218 0.289741459
y 2.056244996 -1.706845768 0.349399228
z -0.192520554 -0.272837535 -0.465358089
μ [Debye] 1.652340917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -266.00005438 Eh
Dispersion correction -0.0056647 Eh
Final Single Point Energy -266.00571908 Eh
CPCM Dielectric -0.01526032 Eh
Nuclear Repulsion 133.53095709 Eh

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