GENERAL INFO

Title: Me3Si+_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305313
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point
Method:

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 1.829294
C1 H5 1.096301
C1 H7 1.090673
C1 H6 1.088814
Si2 C4 1.829317
Si2 C3 1.829120
C3 H8 1.095259
C3 H10 1.092292
C3 H9 1.087973
C4 H11 1.095025
C4 H12 1.092472
C4 H13 1.087944

Solvation input

CPCM Dielectric -0.08933595Eh

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 -408.43648435 Eh
Nuclear Repulsion 166.56000410 Eh
Electronic Energy -574.99648845 Eh
One Electron Energy -882.06284001 Eh
Two Electron Energy 307.06635156 Eh
Potential Energy -816.13593386 Eh
Kinetic Energy 407.69944952 Eh
Virial Ratio 2.00180779
MP2 Energy -408.76925459 Eh
Dispersion correction -0.007548614 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.02898 -0.02697 0.00201
y 0.05194 -0.04813 0.00381
z 0.01433 -0.01624 -0.00190
μ [Debye] 0.01197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.43648435 Eh
CPCM Dielectric -0.08933595 Eh
Nuclear Repulsion 166.5600041 Eh
MP2 Energy -408.76925459 Eh
Dispersion correction -0.007548614 Eh

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