GENERAL INFO

Title: TMSH_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292056
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 Si2 1.883439
C1 H7 1.091600
C1 H5 1.091100
C1 H6 1.091058
Si2 C4 1.884277
Si2 C3 1.884103
Si2 H8 1.494044
C3 H10 1.091696
C3 H9 1.091089
C3 H11 1.090993
C4 H13 1.091550
C4 H14 1.091051
C4 H12 1.091046

Solvation input

CPCM Dielectric -0.00205345Eh

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 -409.24827287 Eh
Nuclear Repulsion 174.66228365 Eh
Electronic Energy -583.91055652 Eh
One Electron Energy -908.18070540 Eh
Two Electron Energy 324.27014888 Eh
Potential Energy -816.84203693 Eh
Kinetic Energy 407.59376406 Eh
Virial Ratio 2.00405921
Dispersion correction -0.005448968 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.27259 0.21158 -0.06102
y -0.09807 0.07634 -0.02174
z -1.36458 1.07186 -0.29271
μ [Debye] 0.76202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.24827287 Eh
Final Single Point Energy -409.24228087
CPCM Dielectric -0.00205345 Eh
Nuclear Repulsion 174.66228365 Eh
Zero point vibrational energy 0.11577285 Eh
Dispersion correction -0.005448968 Eh
Total enthalpy -409.1179293 Eh
Final Gibbs free energy -409.15688534 Eh

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