GENERAL INFO

Title: Si_38_R_1_38_R_1_38_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488637
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2Si
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 C2 1.531241
C1 H13 1.089385
C1 H12 1.088210
C1 H14 1.088520
C2 P3 1.819402
C2 H16 1.095860
C2 H15 1.091558
P3 Si6 2.132569
P3 C4 1.826620
C4 C5 1.533087
C4 H18 1.090458
C4 H17 1.093297
C5 H19 1.089740
C5 H21 1.088584
C5 H20 1.088555
Si6 P7 2.130186
P7 C10 1.820208
P7 C8 1.824864
C8 H23 1.097978
C8 H22 1.093991
C8 C9 1.518427
C9 H26 1.089212
C9 H24 1.089148
C9 H25 1.089400
C10 H27 1.096812
C10 C11 1.530351
C10 H28 1.091474
C11 H31 1.089283
C11 H29 1.088092
C11 H30 1.088182

Total SCF energy

Value Units
Total Energy -1286.61066384 Eh
Nuclear Repulsion 927.81596071 Eh
Electronic Energy -2214.42662455 Eh
One Electron Energy -3581.76298572 Eh
Two Electron Energy 1367.33636117 Eh
Potential Energy -2571.54875924 Eh
Kinetic Energy 1284.93809540 Eh
Virial Ratio 2.00130167
MP2 Energy -1287.56987231 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.20058 2.42877 0.22819
y -2.01354 2.22344 0.20990
z 5.60767 -5.75730 -0.14963
μ [Debye] 0.87506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1286.61066384 Eh
Dispersion correction -0.02821687 Eh
Final Single Point Energy -1287.59808918 Eh
Nuclear Repulsion 927.81596071 Eh
MP2 Energy -1287.56987231 Eh

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