GENERAL INFO

Title: Me3SiH_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305296
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
Calculation type: Single point
Method:

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 1.884511
C1 H6 1.091314
C1 H5 1.090677
C1 H7 1.090590
Si2 C3 1.885308
Si2 C4 1.884442
Si2 H8 1.491161
C3 H11 1.091292
C3 H10 1.090705
C3 H9 1.090688
C4 H13 1.091238
C4 H14 1.090750
C4 H12 1.090537

Total SCF energy

Value Units
Total Energy -409.20923437 Eh
Nuclear Repulsion 174.64444374 Eh
Electronic Energy -583.85367811 Eh
One Electron Energy -908.26067940 Eh
Two Electron Energy 324.40700128 Eh
Potential Energy -817.75069473 Eh
Kinetic Energy 408.54146036 Eh
Virial Ratio 2.00163453
MP2 Energy -409.5632254 Eh
Dispersion correction -0.007520063 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.21005 -0.17891 0.03114
y 0.14586 -0.12626 0.01960
z 1.41218 -1.21209 0.20009
μ [Debye] 0.51711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.20923437 Eh
Nuclear Repulsion 174.64444374 Eh
MP2 Energy -409.5632254 Eh
Dispersion correction -0.007520063 Eh

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