GENERAL INFO

Title: Me3Si+_gas_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305318
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Geometry optimization
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 1.831823
C1 H7 1.095551
C1 H5 1.093952
C1 H6 1.088635
Si2 C3 1.832087
Si2 C4 1.831845
C3 H10 1.094939
C3 H9 1.094620
C3 H8 1.088511
C4 H12 1.095235
C4 H11 1.094272
C4 H13 1.088557

Total SCF energy

Value Units
Total Energy -408.35673937 Eh
Nuclear Repulsion 166.17684811 Eh
Electronic Energy -574.53358748 Eh
One Electron Energy -881.21089000 Eh
Two Electron Energy 306.67730253 Eh
Potential Energy -815.12441911 Eh
Kinetic Energy 406.76767975 Eh
Virial Ratio 2.00390655
Dispersion correction -0.005028493 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00076 -0.00194 -0.00118
y -0.00823 0.00968 0.00145
z 0.02063 -0.02217 -0.00154
μ [Debye] 0.00615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.35673937 Eh
Final Single Point Energy -408.35157096
Nuclear Repulsion 166.17684811 Eh
Dispersion correction -0.005028493 Eh

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