GENERAL INFO

Title: TMSH_ex34_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292062
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 1.883258
C1 H6 1.091607
C1 H5 1.091040
C1 H7 1.090972
Si2 C3 1.884081
Si2 C4 1.883196
Si2 H8 1.494139
C3 H11 1.091598
C3 H10 1.091099
C3 H9 1.091071
C4 H13 1.091519
C4 H14 1.091143
C4 H12 1.090912

Solvation input

CPCM Dielectric -0.00205418Eh

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 -409.24828470 Eh
Nuclear Repulsion 174.69666957 Eh
Electronic Energy -583.94495427 Eh
One Electron Energy -908.25101726 Eh
Two Electron Energy 324.30606299 Eh
Potential Energy -816.84418756 Eh
Kinetic Energy 407.59590286 Eh
Virial Ratio 2.00405397
Dispersion correction -0.005450529 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.20604 -0.16020 0.04585
y 0.14128 -0.11287 0.02841
z 1.37385 -1.07925 0.29459
μ [Debye] 0.76125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.2482847 Eh
Final Single Point Energy -409.24228524
CPCM Dielectric -0.00205418 Eh
Nuclear Repulsion 174.69666957 Eh
Zero point vibrational energy 0.11574941 Eh
Dispersion correction -0.005450529 Eh
Total enthalpy -409.11794139 Eh
Final Gibbs free energy -409.15694334 Eh

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