GENERAL INFO

Title: TMSH_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292057
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
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 0

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.883440
C1 H7 1.091600
C1 H5 1.091100
C1 H6 1.091059
Si2 C4 1.884277
Si2 C3 1.884103
Si2 H8 1.494043
C3 H10 1.091695
C3 H9 1.091089
C3 H11 1.090993
C4 H13 1.091550
C4 H14 1.091050
C4 H12 1.091046

Solvation input

CPCM Dielectric -0.00195936Eh

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 -408.44876235 Eh
Nuclear Repulsion 174.66228373 Eh
Electronic Energy -583.11104609 Eh
One Electron Energy -907.94510902 Eh
Two Electron Energy 324.83406293 Eh
Potential Energy -816.74869279 Eh
Kinetic Energy 408.29993043 Eh
Virial Ratio 2.00036452
DLPNO-CCSD(T) CCSD Energy -409.18727896 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.21414958
T1 diagnostic 0.008829523

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.27259 0.21339 -0.05920
y -0.09807 0.07725 -0.02082
z -1.36458 1.08411 -0.28047
μ [Debye] 0.73052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.44876235 Eh
Final Single Point Energy -409.21414958
CPCM Dielectric -0.00195936 Eh
Nuclear Repulsion 174.66228373 Eh
DLPNO-CCSD(T) CCSD Energy -409.18727896 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.21414958

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