GENERAL INFO

Title: Me3SiH_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305293
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
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 0

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.883497
C1 H6 1.091644
C1 H7 1.091195
C1 H5 1.091160
Si2 C4 1.883529
Si2 C3 1.883273
Si2 H8 1.494760
C3 H10 1.091676
C3 H9 1.091160
C3 H11 1.090984
C4 H14 1.091634
C4 H13 1.091109
C4 H12 1.090983

Solvation input

CPCM Dielectric -0.00217476Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
H 1.3200

Total SCF energy

Value Units
Total Energy -409.21122494 Eh
Nuclear Repulsion 174.68001447 Eh
Electronic Energy -583.89123941 Eh
One Electron Energy -908.31244799 Eh
Two Electron Energy 324.42120858 Eh
Potential Energy -817.74486023 Eh
Kinetic Energy 408.53363530 Eh
Virial Ratio 2.00165859
MP2 Energy -409.56522809 Eh
Dispersion correction -0.007522079 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.04531 -0.03541 0.00990
y 0.04771 -0.03808 0.00963
z 1.38254 -1.07514 0.30740
μ [Debye] 0.78214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.21122494 Eh
Final Single Point Energy -409.57275017
CPCM Dielectric -0.00217476 Eh
Nuclear Repulsion 174.68001447 Eh
MP2 Energy -409.56522809 Eh
Dispersion correction -0.007522079 Eh

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