GENERAL INFO

Title: Me3Si+_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305316
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.831824
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 1.095234
C4 H11 1.094271
C4 H13 1.088558

Total SCF energy

Value Units
Total Energy -408.34776597 Eh
Nuclear Repulsion 166.18068321 Eh
Electronic Energy -574.52844919 Eh
One Electron Energy -881.54499128 Eh
Two Electron Energy 307.01654209 Eh
Potential Energy -816.03878150 Eh
Kinetic Energy 407.69101553 Eh
Virial Ratio 2.00161090
MP2 Energy -408.68093598 Eh
Dispersion correction -0.007524199 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00076 -0.00179 -0.00103
y -0.00823 0.00913 0.00090
z 0.02063 -0.02250 -0.00187
μ [Debye] 0.00589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.34776597 Eh
Final Single Point Energy -408.68846018
Nuclear Repulsion 166.18068321 Eh
MP2 Energy -408.68093598 Eh
Dispersion correction -0.007524199 Eh

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