GENERAL INFO

Title: /Bulk-reactions CH3O+OOH-HCHO+H2O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501016
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH4O3
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 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.104275
C1 O2 1.320175
C1 H5 1.102057
C1 H6 1.162460
O3 O7 1.339226
O7 H8 0.976893

Total SCF energy

Value Units
Total Energy -265.93848486230536 Eh
Nuclear Repulsion 112.58959590188852 Eh
Electronic Energy -378.52808875490848 Eh
One Electron Energy -587.49193092621704 Eh
Two Electron Energy 208.96384217130858 Eh
Potential Energy -531.00545134973504 Eh
Kinetic Energy 265.06696648742968 Eh
Virial Ratio 2.00328791771538

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 1.0
S**2(High-Spin) 2.0074
S**2(BrokenSym) 0.8214
E(High-spin) -265.938485 Eh
E(BrokenSym) -265.951250 Eh
E(High-Spin)-E(BrokenSym) 2801.327 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.93848486 Eh
Dispersion correction -0.00521185 Eh
Final Single Point Energy -265.95770201 Eh
Nuclear Repulsion 112.5895959 Eh
Zero point vibrational energy 0.05005796 Eh
<S^2> 0.828 (expected value: 0)
Total enthalpy -265.90061485 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00676413 Eh
Rotational entropy 0.01199868 Eh
Translational entropy 0.01824006 Eh
Final entropy 0.03700286 Eh
Final Gibbs free energy -265.93485092 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 1.104275
C1 O2 1.320175
C1 H5 1.102057
C1 H6 1.162460
O3 O7 1.339226
O7 H8 0.976893

Solvation input

CPCM Dielectric -0.02472479476581Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -265.96703445615532 Eh
Nuclear Repulsion 112.48215640708150 Eh
Electronic Energy -378.42948799905878 Eh
One Electron Energy -587.30549473644123 Eh
Two Electron Energy 208.87600673738245 Eh
Potential Energy -530.91750769100781 Eh
Kinetic Energy 264.95047323485244 Eh
Virial Ratio 2.00383679715266

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.372337444 -0.558226768 0.814110676
y 1.224195594 0.246087531 1.470283125
z 1.473363432 -2.319161393 -0.845797961
μ [Debye] 4.782285265

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 0.0
S**2(High-Spin) 0.8207
S**2(BrokenSym) 0.8207
E(High-spin) -265.967034 Eh
E(BrokenSym) -265.967040 Eh
E(High-Spin)-E(BrokenSym) 1.168 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.96703446 Eh
Dispersion correction -0.00521185 Eh
Final Single Point Energy -265.97225163 Eh
CPCM Dielectric -0.02472479 Eh
Nuclear Repulsion 112.48215641 Eh
<S^2> 0.821 (expected value: 0)

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