GENERAL INFO

Title: TMS_cation_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292058
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.829707
C1 H6 1.094380
C1 H7 1.093767
C1 H5 1.087851
Si2 C3 1.831263
Si2 C4 1.830375
C3 H10 1.095938
C3 H8 1.091082
C3 H9 1.088686
C4 H13 1.094382
C4 H12 1.093238
C4 H11 1.087898

Solvation input

CPCM Dielectric -0.08114781Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
H 1.3200

Total SCF energy

Value Units
Total Energy -408.43726258 Eh
Nuclear Repulsion 166.45699142 Eh
Electronic Energy -574.89425400 Eh
One Electron Energy -881.59301989 Eh
Two Electron Energy 306.69876589 Eh
Potential Energy -815.20482062 Eh
Kinetic Energy 406.76755804 Eh
Virial Ratio 2.00410481
Dispersion correction -0.005044739 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01676 -0.00683 0.00993
y 0.16441 -0.11359 0.05082
z -0.15855 0.11696 -0.04159
μ [Debye] 0.16881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.43726258 Eh
Final Single Point Energy -408.43171545
CPCM Dielectric -0.08114781 Eh
Nuclear Repulsion 166.45699142 Eh
Zero point vibrational energy 0.10602032 Eh
Dispersion correction -0.005044739 Eh
Total enthalpy -408.31925996 Eh
Final Gibbs free energy -408.35412383 Eh

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