GENERAL INFO

Title: Si_36_R_1_36_R_1_36_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488613
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2Si
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 P2 1.807420
C1 H10 1.092006
C1 H8 1.087301
C1 H9 1.094429
P2 Si3 2.143455
P2 C7 1.803660
Si3 P4 2.143378
P4 C5 1.804804
P4 C6 1.807819
C5 H13 1.088485
C5 H12 1.093988
C5 H11 1.092182
C6 H14 1.092250
C6 H15 1.094258
C6 H16 1.087331
C7 H17 1.088462
C7 H18 1.094167
C7 H19 1.092174

Total SCF energy

Value Units
Total Energy -1129.85252155 Eh
Nuclear Repulsion 510.18324895 Eh
Electronic Energy -1640.03577050 Eh
One Electron Energy -2545.81896636 Eh
Two Electron Energy 905.78319587 Eh
Potential Energy -2258.43381441 Eh
Kinetic Energy 1128.58129287 Eh
Virial Ratio 2.00112640
MP2 Energy -1130.44027165 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.14566 0.13877 -0.00689
y -1.43671 1.41225 -0.02446
z -2.98569 2.94765 -0.03803
μ [Debye] 0.11627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1129.85252155 Eh
Dispersion correction -0.01856628 Eh
Final Single Point Energy -1130.45883793 Eh
Nuclear Repulsion 510.18324895 Eh
MP2 Energy -1130.44027165 Eh

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