GENERAL INFO

Title: TMSH_ex34_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292063
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 1.883257
C1 H6 1.091607
C1 H5 1.091040
C1 H7 1.090972
Si2 C3 1.884081
Si2 C4 1.883196
Si2 H8 1.494140
C3 H11 1.091597
C3 H10 1.091099
C3 H9 1.091071
C4 H13 1.091518
C4 H14 1.091143
C4 H12 1.090912

Solvation input

CPCM Dielectric -0.00195441Eh

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 -408.44875727 Eh
Nuclear Repulsion 174.69666963 Eh
Electronic Energy -583.14542690 Eh
One Electron Energy -908.01439020 Eh
Two Electron Energy 324.86896330 Eh
Potential Energy -816.75084588 Eh
Kinetic Energy 408.30208861 Eh
Virial Ratio 2.00035922
DLPNO-CCSD(T) CCSD Energy -409.22751164 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.25617911
T1 diagnostic 0.008870775

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.20604 -0.16190 0.04414
y 0.14128 -0.11392 0.02737
z 1.37385 -1.09108 0.28277
μ [Debye] 0.73076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.44875727 Eh
Final Single Point Energy -409.28075806
CPCM Dielectric -0.00195441 Eh
Nuclear Repulsion 174.69666963 Eh
DLPNO-CCSD(T) CCSD Energy -409.22751164 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.25617911

Report data Creative Commons License
This HTML file Creative Commons License