GENERAL INFO

Title: /Bulk-reactions CH4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501002
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH4
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 H2 1.089465
C1 H4 1.089465
C1 H5 1.089465
C1 H3 1.089465

Total SCF energy

Value Units
Total Energy -40.50167281765990 Eh
Nuclear Repulsion 13.46219117533799 Eh
Electronic Energy -53.96387288050226 Eh
One Electron Energy -79.89273187122647 Eh
Two Electron Energy 25.92885899072422 Eh
Potential Energy -80.77093860293954 Eh
Kinetic Energy 40.26926578527964 Eh
Virial Ratio 2.00577132529854

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000052 -0.000000052 -0.000000001
y 0.000000176 -0.000000170 0.000000006
z -0.000000092 0.000000133 0.000000040
μ [Debye] 0.000000104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.50167282 Eh
Dispersion correction -0.0019135 Eh
Final Single Point Energy -40.50359433 Eh
Nuclear Repulsion 13.46219118 Eh
Zero point vibrational energy 0.04455263 Eh
Total enthalpy -40.45522865 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00004176 Eh
Rotational entropy 0.00480704 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.0211284 Eh
Final Gibbs free energy -40.47635705 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 H2 1.089465
C1 H4 1.089465
C1 H5 1.089465
C1 H3 1.089465

Solvation input

CPCM Dielectric -0.00095731582974Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -40.49820430521201 Eh
Nuclear Repulsion 13.44198460195841 Eh
Electronic Energy -53.94363361139355 Eh
One Electron Energy -79.86902134968255 Eh
Two Electron Energy 25.92538773828900 Eh
Potential Energy -80.75822921374584 Eh
Kinetic Energy 40.26002490853382 Eh
Virial Ratio 2.00591602705709

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000052 -0.000000045 0.000000006
y 0.000000176 -0.000000165 0.000000011
z -0.000000092 0.000000130 0.000000038
μ [Debye] 0.000000102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.49820431 Eh
Dispersion correction -0.0019135 Eh
Final Single Point Energy -40.5001178 Eh
CPCM Dielectric -0.00095732 Eh
Nuclear Repulsion 13.4419846 Eh

Report data Creative Commons License
This HTML file Creative Commons License