GENERAL INFO

Title: TMS_cation_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292059
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point
Method: DLPNO-CCSD(T)

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 Si2 1.829706
C1 H6 1.094380
C1 H7 1.093768
C1 H5 1.087851
Si2 C3 1.831263
Si2 C4 1.830374
C3 H10 1.095938
C3 H8 1.091083
C3 H9 1.088687
C4 H13 1.094382
C4 H12 1.093238
C4 H11 1.087898

Solvation input

CPCM Dielectric -0.08182695Eh

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 -407.68883583 Eh
Nuclear Repulsion 166.45699121 Eh
Electronic Energy -574.14582703 Eh
One Electron Energy -881.54535627 Eh
Two Electron Energy 307.39952924 Eh
Potential Energy -815.15392500 Eh
Kinetic Energy 407.46508917 Eh
Virial Ratio 2.00054912
DLPNO-CCSD(T) CCSD Energy -408.38036652 Eh
DLPNO-CCSD(T) CCSD(T) Energy -408.406003
T1 diagnostic 0.009574508

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01676 -0.01110 0.00566
y 0.16441 -0.14067 0.02374
z -0.15855 0.13719 -0.02135
μ [Debye] 0.08243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -407.68883583 Eh
Final Single Point Energy -408.406003
CPCM Dielectric -0.08182695 Eh
Nuclear Repulsion 166.45699121 Eh
DLPNO-CCSD(T) CCSD Energy -408.38036652 Eh
DLPNO-CCSD(T) CCSD(T) Energy -408.406003

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