GENERAL INFO

Title: Me3SiH_DCM_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337166
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
Calculation type: Single point
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 1.095751
Si2 H8 1.495396
Si2 C4 1.879863
Si2 C3 1.879895
C3 H11 1.095762
C3 H10 1.095735
C3 H9 1.096352
C4 H13 1.095729
C4 H12 1.095716
C4 H14 1.096375

Solvation input

CPCM Dielectric -0.00213641Eh

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 -409.80069440 Eh
Nuclear Repulsion 174.84336185 Eh
Electronic Energy -584.64405625 Eh
One Electron Energy -908.84383528 Eh
Two Electron Energy 324.19977903 Eh
Potential Energy -817.95954095 Eh
Kinetic Energy 408.15884655 Eh
Virial Ratio 2.00402257

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 1.05862 -0.30510
μ [Debye] 0.79362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.8006944 Eh
Final Single Point Energy -409.79704574
CPCM Dielectric -0.00213641 Eh
Nuclear Repulsion 174.84336185 Eh

Report data Creative Commons License
This HTML file Creative Commons License