GENERAL INFO

Title: TMS+_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330896
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
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 1

Bond distances

Atom1 Atom2 Distance
C1 H5 1.092417
C1 H7 1.098746
C1 H6 1.099568
C1 Si2 1.824858
Si2 C4 1.824521
Si2 C3 1.824560
C3 H8 1.097419
C3 H9 1.100500
C3 H10 1.092577
C4 H12 1.092458
C4 H13 1.098243
C4 H11 1.099755

Solvation input

CPCM Dielectric -0.08093706Eh

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 -408.99759291 Eh
Nuclear Repulsion 166.80255172 Eh
Electronic Energy -575.80014463 Eh
One Electron Energy -882.75048951 Eh
Two Electron Energy 306.95034488 Eh
Potential Energy -816.29770685 Eh
Kinetic Energy 407.30011395 Eh
Virial Ratio 2.00416764

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00339 0.00319 -0.00020
y -0.01073 0.01193 0.00120
z 0.01189 -0.01452 -0.00263
μ [Debye] 0.00736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.99759291 Eh
Final Single Point Energy -408.99405388
CPCM Dielectric -0.08093706 Eh
Nuclear Repulsion 166.80255172 Eh

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