GENERAL INFO

Title: /Bulk-reactions CH3O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501010
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH3O
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.099373
C1 H4 1.099379
C1 O5 1.363111
C1 H3 1.108371

Total SCF energy

Value Units
Total Energy -115.04139840226486 Eh
Nuclear Repulsion 34.47580905612141 Eh
Electronic Energy -149.51721511638775 Eh
One Electron Energy -224.57746531120370 Eh
Two Electron Energy 75.06025019481595 Eh
Potential Energy -229.64361830461829 Eh
Kinetic Energy 114.60221990235343 Eh
Virial Ratio 2.00383219889009

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.260127541 0.222736496 -0.037391045
y 0.158280787 -0.141624410 0.016656377
z -2.941276778 2.127923925 -0.813352853
μ [Debye] 2.069995080

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -115.0413984 Eh
Dispersion correction -0.00242712 Eh
Final Single Point Energy -115.04385371 Eh
Nuclear Repulsion 34.47580906 Eh
Zero point vibrational energy 0.03607802 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -115.00379243 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00025818 Eh
Rotational entropy 0.00879305 Eh
Translational entropy 0.01721408 Eh
Final entropy 0.02691977 Eh
Final Gibbs free energy -115.0307122 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 1.099373
C1 H4 1.099379
C1 O5 1.363111
C1 H3 1.108371

Solvation input

CPCM Dielectric -0.00994884668924Eh

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 -115.04549895091012 Eh
Nuclear Repulsion 34.41829802886718 Eh
Electronic Energy -149.45760334418736 Eh
One Electron Energy -224.56440772137182 Eh
Two Electron Energy 75.10680437718445 Eh
Potential Energy -229.62068104477945 Eh
Kinetic Energy 114.57518209386933 Eh
Virial Ratio 2.00410487549263

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.260127541 0.216660708 -0.043466833
y 0.158280787 -0.141072825 0.017207961
z -2.941276778 1.840167090 -1.101109689
μ [Debye] 2.801319746

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -115.04549895 Eh
Dispersion correction -0.00242712 Eh
Final Single Point Energy -115.04792607 Eh
CPCM Dielectric -0.00994885 Eh
Nuclear Repulsion 34.41829803 Eh
<S^2> 0.754 (expected value: 0.75)

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