GENERAL INFO

Title: /Bulk-reactions CH3O+O2-HCHO+OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501015
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH3O3
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 4
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.106103
C1 O5 1.274928
C1 H3 1.109557
C1 H4 1.262064
O6 O7 1.228312

Total SCF energy

Value Units
Total Energy -265.31061741120163 Eh
Nuclear Repulsion 109.82627573688610 Eh
Electronic Energy -375.13689104592186 Eh
One Electron Energy -580.76310519569438 Eh
Two Electron Energy 205.62621414977255 Eh
Potential Energy -529.77034922318376 Eh
Kinetic Energy 264.45973181198218 Eh
Virial Ratio 2.00321744862021

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.481382375 -2.517656996 -0.036274621
y 1.468117981 -1.314303944 0.153814037
z 0.169346077 -0.917259895 -0.747913818
μ [Debye] 1.943020761

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 1.5
S**2(High-Spin) 3.7641
S**2(BrokenSym) 1.0523
E(High-spin) -265.310617 Eh
E(BrokenSym) -265.352536 Eh
E(High-Spin)-E(BrokenSym) 9199.122 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.31061741 Eh
Dispersion correction -0.00487926 Eh
Final Single Point Energy -265.35695844 Eh
Nuclear Repulsion 109.82627574 Eh
Zero point vibrational energy 0.03693689 Eh
<S^2> 1.301 (expected value: 0.75)
Total enthalpy -265.31415596 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00525414 Eh
Rotational entropy 0.01179748 Eh
Translational entropy 0.01821759 Eh
Final entropy 0.03592367 Eh
Final Gibbs free energy -265.34918517 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 H2 1.106103
C1 O5 1.274928
C1 H3 1.109557
C1 H4 1.262064
O6 O7 1.228312

Solvation input

CPCM Dielectric -0.01593299591520Eh

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 -265.35969994864342 Eh
Nuclear Repulsion 109.10249530452600 Eh
Electronic Energy -374.45054316869812 Eh
One Electron Energy -579.17284783425976 Eh
Two Electron Energy 204.72230466556164 Eh
Potential Energy -529.73625668652244 Eh
Kinetic Energy 264.37655673787907 Eh
Virial Ratio 2.00371872310804

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.481382375 -2.647297879 -0.165915504
y 1.468117981 -1.297102286 0.171015695
z 0.169346077 -1.347973963 -1.178627886
μ [Debye] 3.056439980

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 0.5
S**2(High-Spin) 1.2786
S**2(BrokenSym) 1.2784
E(High-spin) -265.359700 Eh
E(BrokenSym) -265.359695 Eh
E(High-Spin)-E(BrokenSym) -1.094 cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -265.35969995 Eh
Dispersion correction -0.00487926 Eh
Final Single Point Energy -265.36457423 Eh
CPCM Dielectric -0.015933 Eh
Nuclear Repulsion 109.1024953 Eh
<S^2> 1.278 (expected value: 0.75)

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