GENERAL INFO

Title: TMS+_DCM_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330895
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
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 1

Bond distances

Atom1 Atom2 Distance
C1 H5 1.092417
C1 H7 1.098746
C1 H6 1.099569
C1 Si2 1.824858
Si2 C4 1.824522
Si2 C3 1.824559
C3 H8 1.097420
C3 H9 1.100499
C3 H10 1.092577
C4 H12 1.092457
C4 H13 1.098243
C4 H11 1.099755

Solvation input

CPCM Dielectric -0.08091188Eh

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 -408.99765287 Eh
Nuclear Repulsion 166.79656437 Eh
Electronic Energy -575.79421724 Eh
One Electron Energy -882.73872162 Eh
Two Electron Energy 306.94450438 Eh
Potential Energy -816.30028084 Eh
Kinetic Energy 407.30262797 Eh
Virial Ratio 2.00416159

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00339 0.00319 -0.00019
y -0.01073 0.01193 0.00120
z 0.01189 -0.01454 -0.00265
μ [Debye] 0.00740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.99765287 Eh
Final Single Point Energy -408.99405388
CPCM Dielectric -0.08091188 Eh
Nuclear Repulsion 166.79656437 Eh

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