GENERAL INFO

Title: Si_36_P_1_36_O_P_1_36_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488610
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2Si
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 0

Bond distances

Atom1 Atom2 Distance
O1 Si2 1.529601
P3 C5 1.860840
P3 C4 1.851981
C4 H11 1.088647
C4 H10 1.088685
C4 H9 1.089470
C5 H13 1.089557
C5 H12 1.089683
C5 H14 1.088938
P6 C7 1.862179
P6 C8 1.853784
C7 H15 1.089872
C7 H16 1.088891
C7 H17 1.089586
C8 H19 1.089616
C8 H20 1.088655
C8 H18 1.088561

Total SCF energy

Value Units
Total Energy -1205.64670567 Eh
Nuclear Repulsion 632.37260704 Eh
Electronic Energy -1838.01931271 Eh
One Electron Energy -2921.84934688 Eh
Two Electron Energy 1083.83003417 Eh
Potential Energy -2409.82882103 Eh
Kinetic Energy 1204.18211536 Eh
Virial Ratio 2.00121625
MP2 Energy -1206.37790952 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.88922 0.58737 -0.30185
y 4.79812 -3.17631 1.62181
z -0.04346 0.08613 0.04267
μ [Debye] 4.19451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1205.64670567 Eh
Dispersion correction -0.02111776 Eh
Final Single Point Energy -1206.39902728 Eh
Nuclear Repulsion 632.37260704 Eh
MP2 Energy -1206.37790952 Eh

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