GENERAL INFO

Title: Si_37_R_1_37_R_1_37_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488624
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSi
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
Si1 H7 1.492781
P2 C3 1.804410
P2 C5 1.804822
C3 H9 1.098338
C3 H8 1.091443
C3 C4 1.548580
C4 H12 1.090589
C4 H10 1.088033
C4 H11 1.087828
C5 H14 1.092133
C5 C6 1.539923
C5 H13 1.103279
C6 H16 1.087645
C6 H17 1.087515
C6 H15 1.090463

Total SCF energy

Value Units
Total Energy -787.96735731 Eh
Nuclear Repulsion 357.87440147 Eh
Electronic Energy -1145.84175878 Eh
One Electron Energy -1771.69559704 Eh
Two Electron Energy 625.85383826 Eh
Potential Energy -1573.65496107 Eh
Kinetic Energy 785.68760375 Eh
Virial Ratio 2.00290160

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.82927 -5.57563 -0.74636
y -10.11944 11.77914 1.65970
z 1.71257 -2.03504 -0.32247
μ [Debye] 4.69762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.96735731 Eh
Dispersion correction -0.00904053 Eh
Final Single Point Energy -787.96783927 Eh
Nuclear Repulsion 357.87440147 Eh

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