GENERAL INFO

Title: Si_36_R_1_36_R_1_36_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488612
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 P2 1.807420
C1 H10 1.092007
C1 H8 1.087301
C1 H9 1.094429
P2 Si3 2.143456
P2 C7 1.803660
Si3 P4 2.143378
P4 C5 1.804803
P4 C6 1.807820
C5 H13 1.088487
C5 H12 1.093987
C5 H11 1.092183
C6 H14 1.092250
C6 H15 1.094258
C6 H16 1.087331
C7 H17 1.088463
C7 H18 1.094168
C7 H19 1.092173

Total SCF energy

Value Units
Total Energy -1129.63368232 Eh
Nuclear Repulsion 509.75477610 Eh
Electronic Energy -1639.38845842 Eh
One Electron Energy -2544.00123402 Eh
Two Electron Energy 904.61277559 Eh
Potential Energy -2256.43677660 Eh
Kinetic Energy 1126.80309428 Eh
Virial Ratio 2.00251205

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.14566 0.13696 -0.00870
y -1.43671 1.39020 -0.04651
z -2.98569 2.90109 -0.08459
μ [Debye] 0.24637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1129.63368232 Eh
Dispersion correction -0.0102607 Eh
Final Single Point Energy -1129.62816699 Eh
Nuclear Repulsion 509.7547761 Eh

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