GENERAL INFO

Title: /Bulk-reactions CH3OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501008
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH4O
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 H5 1.096018
C1 H3 1.089336
C1 O2 1.421180
C1 H6 1.096018
O2 H4 0.962364

Total SCF energy

Value Units
Total Energy -115.70957243328031 Eh
Nuclear Repulsion 40.33586710823096 Eh
Electronic Energy -156.04541815771853 Eh
One Electron Energy -237.08301071117799 Eh
Two Electron Energy 81.03759255345946 Eh
Potential Energy -230.95418883353705 Eh
Kinetic Energy 115.24461640025672 Eh
Virial Ratio 2.00403451412783

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.672225820 -0.116310549 0.555915271
y 2.175016235 -1.802716305 0.372299930
z 0.000053931 -0.000030656 0.000023276
μ [Debye] 1.700630079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -115.70957243 Eh
Dispersion correction -0.00310344 Eh
Final Single Point Energy -115.71268554 Eh
Nuclear Repulsion 40.33586711 Eh
Zero point vibrational energy 0.05098419 Eh
Total enthalpy -115.657402 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00079786 Eh
Rotational entropy 0.00902306 Eh
Translational entropy 0.01725935 Eh
Final entropy 0.02708027 Eh
Final Gibbs free energy -115.68448227 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 H5 1.096018
C1 H3 1.089336
C1 O2 1.421180
C1 H6 1.096018
O2 H4 0.962364

Solvation input

CPCM Dielectric -0.01298608719915Eh

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 -115.71655488757331 Eh
Nuclear Repulsion 40.26203753501818 Eh
Electronic Energy -155.96956672563761 Eh
One Electron Energy -237.03217405983037 Eh
Two Electron Energy 81.06260733419278 Eh
Potential Energy -230.93759265290385 Eh
Kinetic Energy 115.22103776533055 Eh
Virial Ratio 2.00430057853889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.672225820 0.055699403 0.727925223
y 2.175016235 -1.682359149 0.492657086
z 0.000053931 -0.000023323 0.000030609
μ [Debye] 2.234161114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -115.71655489 Eh
Dispersion correction -0.00310344 Eh
Final Single Point Energy -115.71965833 Eh
CPCM Dielectric -0.01298609 Eh
Nuclear Repulsion 40.26203754 Eh

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