GENERAL INFO

Title: TMSF_ex34_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292061
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
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 1.868927
C1 H8 1.091891
C1 H6 1.091122
C1 H7 1.090909
Si2 C4 1.869809
Si2 C3 1.869554
Si2 F5 1.640875
C3 H11 1.092031
C3 H10 1.091079
C3 H9 1.091056
C4 H13 1.092130
C4 H14 1.091184
C4 H12 1.090906

Solvation input

CPCM Dielectric -0.00556457Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -507.42832121 Eh
Nuclear Repulsion 249.38551261 Eh
Electronic Energy -756.81383381 Eh
One Electron Energy -1196.27988819 Eh
Two Electron Energy 439.46605437 Eh
Potential Energy -1014.57591146 Eh
Kinetic Energy 507.14759025 Eh
Virial Ratio 2.00055355
DLPNO-CCSD(T) CCSD Energy -508.47518879 Eh
DLPNO-CCSD(T) CCSD(T) Energy -508.51172198
T1 diagnostic 0.009335819

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75938 1.53428 -0.22510
y 0.57299 -0.49716 0.07583
z 7.46912 -6.49553 0.97359
μ [Debye] 2.54724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -507.42832121 Eh
Final Single Point Energy -508.55287169
CPCM Dielectric -0.00556457 Eh
Nuclear Repulsion 249.38551261 Eh
DLPNO-CCSD(T) CCSD Energy -508.47518879 Eh
DLPNO-CCSD(T) CCSD(T) Energy -508.51172198

Report data Creative Commons License
This HTML file Creative Commons License