GENERAL INFO

Title: Me3SiH_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337168
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
Calculation type: Geometry optimization
Method: DFT ( r2scan-3c )

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 H5 1.095767
C1 H7 1.096342
C1 Si2 1.879820
C1 H6 1.095752
Si2 H8 1.495396
Si2 C4 1.879862
Si2 C3 1.879895
C3 H11 1.095762
C3 H10 1.095736
C3 H9 1.096352
C4 H13 1.095729
C4 H12 1.095716
C4 H14 1.096375

Solvation input

CPCM Dielectric -0.00213804Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
H 1.3200

Total SCF energy

Value Units
Total Energy -409.80069341 Eh
Nuclear Repulsion 174.86200930 Eh
Electronic Energy -584.66270270 Eh
One Electron Energy -908.88137881 Eh
Two Electron Energy 324.21867611 Eh
Potential Energy -817.96051646 Eh
Kinetic Energy 408.15982306 Eh
Virial Ratio 2.00402017

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.28354 0.22046 -0.06308
y 0.09113 -0.07061 0.02051
z -1.36372 1.05863 -0.30509
μ [Debye] 0.79358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.80069341 Eh
Final Single Point Energy -409.79704575
CPCM Dielectric -0.00213804 Eh
Nuclear Repulsion 174.8620093 Eh

Report data Creative Commons License
This HTML file Creative Commons License