GENERAL INFO

Title: TMSH_gas_ex34_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292120
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 1.884996
C1 H5 1.091340
C1 H7 1.090683
C1 H6 1.090624
Si2 C3 1.885289
Si2 C4 1.884618
Si2 H8 1.491358
C3 H11 1.091300
C3 H9 1.090725
C3 H10 1.090685
C4 H13 1.091290
C4 H14 1.090741
C4 H12 1.090682

Total SCF energy

Value Units
Total Energy -408.44696142 Eh
Nuclear Repulsion 174.60458293 Eh
Electronic Energy -583.05154436 Eh
One Electron Energy -907.85011693 Eh
Two Electron Energy 324.79857257 Eh
Potential Energy -816.75351748 Eh
Kinetic Energy 408.30655606 Eh
Virial Ratio 2.00034387
DLPNO-CCSD(T) CCSD Energy -409.22573006 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.25438832
T1 diagnostic 0.008888984

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24982 -0.21600 0.03382
y 0.21404 -0.18467 0.02937
z 1.38444 -1.18660 0.19784
μ [Debye] 0.51560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.44696142 Eh
Final Single Point Energy -409.27896082
Nuclear Repulsion 174.60458293 Eh
DLPNO-CCSD(T) CCSD Energy -409.22573006 Eh
DLPNO-CCSD(T) CCSD(T) Energy -409.25438832

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