GENERAL INFO

Title: Si_5_R_1_5_R_1_5_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488707
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8Si
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 1.812229
C1 H10 1.100772
C1 H11 1.098299
C1 H9 1.097095
Si2 C3 1.734569
C3 C4 1.431404
C3 C8 1.431603
C4 C5 1.370237
C4 H12 1.083439
C5 C6 1.401186
C5 H13 1.081945
C6 H14 1.083366
C6 C7 1.401011
C7 H15 1.081941
C7 C8 1.370246
C8 H16 1.083466

Total SCF energy

Value Units
Total Energy -559.22342770 Eh
Nuclear Repulsion 375.08115246 Eh
Electronic Energy -934.30458016 Eh
One Electron Energy -1485.38454375 Eh
Two Electron Energy 551.07996359 Eh
Potential Energy -1117.42977314 Eh
Kinetic Energy 558.20634544 Eh
Virial Ratio 2.00182205
MP2 Energy -559.8444088 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.40134 -0.67742 -3.07877
y 0.44162 0.04991 0.49153
z 0.07129 -0.06089 0.01040
μ [Debye] 7.92475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.2234277 Eh
Dispersion correction -0.0132077 Eh
Final Single Point Energy -559.85761649 Eh
Nuclear Repulsion 375.08115246 Eh
MP2 Energy -559.8444088 Eh

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