GENERAL INFO

Title: /NMR TMS_dmso_NMR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328535
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C4H12Si
Calculation type: Single point
Method: DFT ( TPSS )

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 -0.00191830Eh

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 -449.33946026 Eh
Nuclear Repulsion 245.54242139 Eh
Electronic Energy -694.88188165 Eh
One Electron Energy -1102.37974632 Eh
Two Electron Energy 407.49786468 Eh
Potential Energy -897.30833893 Eh
Kinetic Energy 447.96887867 Eh
Virial Ratio 2.00305955

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:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
H(2) 30.952 0.560 31.512
H(3) 30.952 0.560 31.512
H(4) 30.952 0.560 31.512
H(6) 30.952 0.560 31.512
H(7) 30.952 0.560 31.512
H(8) 30.952 0.560 31.512
H(10) 30.952 0.560 31.512
H(11) 30.952 0.560 31.512
H(12) 30.952 0.560 31.512
H(14) 30.952 0.560 31.512
H(15) 30.952 0.560 31.512
H(16) 30.952 0.560 31.512

Final results

Total Energy -449.33946026 Eh
Final Single Point Energy -449.35699067
CPCM Dielectric -0.0019183 Eh
Nuclear Repulsion 245.54242139 Eh

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