GENERAL INFO

Title: /NMR TMS_dmso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328534
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C4H12Si
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
Si1 C10 1.883262
Si1 C2 1.883262
Si1 C6 1.883262
Si1 C14 1.883262
C2 H4 1.096458
C2 H5 1.096458
C2 H3 1.096458
C6 H9 1.096458
C6 H8 1.096458
C6 H7 1.096458
C10 H13 1.096458
C10 H12 1.096458
C10 H11 1.096458
C14 H15 1.096458
C14 H16 1.096458
C14 H17 1.096458

Solvation input

CPCM Dielectric -0.00227978Eh

Parameters:
Epsilon 47.2000
Refrac 1.4790
Epsilon function type CPCM

Radii (Å):
Si 2.5200
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -449.11822000 Eh
Nuclear Repulsion 245.54073012 Eh
Electronic Energy -694.65895012 Eh
One Electron Energy -1102.33050320 Eh
Two Electron Energy 407.67155308 Eh
Potential Energy -896.34032973 Eh
Kinetic Energy 447.22210973 Eh
Virial Ratio 2.00423975

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00000 0.00000 0.00000
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -449.11822 Eh
Final Single Point Energy -449.11427908
CPCM Dielectric -0.00227978 Eh
Nuclear Repulsion 245.54073012 Eh

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