GENERAL INFO

Title: /Bulk-reactions CH3OOOH-CH3O+OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501017
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 O2 1.371776
C1 H5 1.097468
C1 H6 1.097743
C1 H4 1.105280
O3 O7 1.323248
O7 H8 0.978544

Total SCF energy

Value Units
Total Energy -265.92514971266968 Eh
Nuclear Repulsion 125.75201120950499 Eh
Electronic Energy -391.67717081969704 Eh
One Electron Energy -614.32032097040974 Eh
Two Electron Energy 222.64315015071273 Eh
Potential Energy -531.18722331470894 Eh
Kinetic Energy 265.26207360203921 Eh
Virial Ratio 2.00249970190471

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.821331379 4.440367618 -0.380963760
y -0.538848166 -0.137793187 -0.676641353
z 1.228604503 -1.027572097 0.201032405
μ [Debye] 2.038818204

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 1.0
S**2(High-Spin) 2.0075
S**2(BrokenSym) 0.5128
E(High-spin) -265.925150 Eh
E(BrokenSym) -265.957837 Eh
E(High-Spin)-E(BrokenSym) 7173.274 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.92514971 Eh
Dispersion correction -0.00519552 Eh
Final Single Point Energy -265.96092684 Eh
Nuclear Repulsion 125.75201121 Eh
Zero point vibrational energy 0.05309836 Eh
<S^2> 0.879 (expected value: 0)
Total enthalpy -265.90308785 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00660846 Eh
Rotational entropy 0.01171028 Eh
Translational entropy 0.01824006 Eh
Final entropy 0.0365588 Eh
Final Gibbs free energy -265.9365342 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 O2 1.371776
C1 H5 1.097468
C1 H6 1.097743
C1 H4 1.105280
O3 O7 1.323248
O7 H8 0.978544

Solvation input

CPCM Dielectric -0.02023001009146Eh

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 -265.96847262557247 Eh
Nuclear Repulsion 118.35032799919671 Eh
Electronic Energy -384.30258005383121 Eh
One Electron Energy -599.60551393637343 Eh
Two Electron Energy 215.30293388254222 Eh
Potential Energy -530.94934377989728 Eh
Kinetic Energy 264.98087115432480 Eh
Virial Ratio 2.00372706704052

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.821331379 4.316274012 -0.505057366
y -0.538848166 -0.337375579 -0.876223745
z 1.228604503 -0.969393147 0.259211356
μ [Debye] 2.653765564

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 0.0
S**2(High-Spin) 0.8781
S**2(BrokenSym) 0.8782
E(High-spin) -265.968473 Eh
E(BrokenSym) -265.968467 Eh
E(High-Spin)-E(BrokenSym) -1.240 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.96847263 Eh
Dispersion correction -0.00519552 Eh
Final Single Point Energy -265.9736625 Eh
CPCM Dielectric -0.02023001 Eh
Nuclear Repulsion 118.350328 Eh
<S^2> 0.878 (expected value: 0)

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