GENERAL INFO

Title: Me3Si+_mecn_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305315
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 1.829294
C1 H5 1.096300
C1 H7 1.090674
C1 H6 1.088813
Si2 C4 1.829317
Si2 C3 1.829121
C3 H8 1.095259
C3 H10 1.092292
C3 H9 1.087973
C4 H11 1.095025
C4 H12 1.092472
C4 H13 1.087943

Solvation input

CPCM Dielectric -0.08888883Eh

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 -408.44515890 Eh
Nuclear Repulsion 166.56402061 Eh
Electronic Energy -575.00917951 Eh
One Electron Energy -881.78558304 Eh
Two Electron Energy 306.77640352 Eh
Potential Energy -815.21482891 Eh
Kinetic Energy 406.76967001 Eh
Virial Ratio 2.00411901
Dispersion correction -0.005048377 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.02898 -0.02458 0.00440
y 0.05194 -0.04177 0.01017
z 0.01433 -0.01524 -0.00091
μ [Debye] 0.02826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.4451589 Eh
CPCM Dielectric -0.08888883 Eh
Nuclear Repulsion 166.56402061 Eh
Dispersion correction -0.005048377 Eh

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