GENERAL INFO

Title: Si_6_R_1_6_R_1_6_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488719
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.746472
C1 C13 1.424741
C1 C9 1.424729
Si2 C3 1.746452
C3 C4 1.424812
C3 C8 1.424741
C4 C5 1.372447
C4 H14 1.083110
C5 C6 1.398418
C5 H15 1.081468
C6 C7 1.398482
C6 H16 1.082848
C7 C8 1.372436
C7 H17 1.081466
C8 H18 1.083078
C9 C10 1.372496
C9 H19 1.083124
C10 C11 1.398420
C10 H20 1.081462
C11 C12 1.398400
C11 H21 1.082856
C12 C13 1.372403
C12 H22 1.081460
C13 H23 1.083082

Total SCF energy

Value Units
Total Energy -750.45152816 Eh
Nuclear Repulsion 728.53576661 Eh
Electronic Energy -1478.98729477 Eh
One Electron Energy -2439.44016832 Eh
Two Electron Energy 960.45287355 Eh
Potential Energy -1499.37962986 Eh
Kinetic Energy 748.92810170 Eh
Virial Ratio 2.00203414
MP2 Energy -751.46982612 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00057 -0.00075 -0.00018
y -0.01254 0.01335 0.00081
z -0.01011 0.00839 -0.00172
μ [Debye] 0.00485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -750.45152816 Eh
Dispersion correction -0.0218088 Eh
Final Single Point Energy -751.49163492 Eh
Nuclear Repulsion 728.53576661 Eh
MP2 Energy -751.46982612 Eh

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