GENERAL INFO

Title: Si_37_R_1_37_R_1_37_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488625
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSi
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
Si1 H7 1.492782
P2 C3 1.804409
P2 C5 1.804822
C3 H9 1.098337
C3 H8 1.091443
C3 C4 1.548581
C4 H12 1.090591
C4 H10 1.088033
C4 H11 1.087827
C5 H14 1.092133
C5 C6 1.539923
C5 H13 1.103279
C6 H16 1.087644
C6 H17 1.087515
C6 H15 1.090463

Total SCF energy

Value Units
Total Energy -788.07297597 Eh
Nuclear Repulsion 354.65880177 Eh
Electronic Energy -1142.73177774 Eh
One Electron Energy -1765.74846119 Eh
Two Electron Energy 623.01668345 Eh
Potential Energy -1575.17946162 Eh
Kinetic Energy 787.10648565 Eh
Virial Ratio 2.00122790
MP2 Energy -788.56730864 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.82927 -5.54678 -0.71751
y -10.11944 11.71883 1.59939
z 1.71257 -2.03221 -0.31963
μ [Debye] 4.52914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -788.07297597 Eh
Dispersion correction -0.01348304 Eh
Final Single Point Energy -788.58079168 Eh
Nuclear Repulsion 354.65880177 Eh
MP2 Energy -788.56730864 Eh

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