GENERAL INFO

Title: Si_37_P_1_37_F_P_1_37_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488618
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PSi
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 0

Bond distances

Atom1 Atom2 Distance
Si1 F2 1.611596
Si1 H9 1.486188
Si1 F3 1.611045
P4 C5 1.872440
P4 C7 1.871736
C5 H10 1.092862
C5 H11 1.093924
C5 C6 1.523652
C6 H13 1.089636
C6 H12 1.089372
C6 H14 1.090280
C7 H16 1.093745
C7 H15 1.092844
C7 C8 1.523437
C8 H19 1.089668
C8 H18 1.089731
C8 H17 1.090118

Total SCF energy

Value Units
Total Energy -988.26008916 Eh
Nuclear Repulsion 582.66808638 Eh
Electronic Energy -1570.92817554 Eh
One Electron Energy -2524.51305908 Eh
Two Electron Energy 953.58488354 Eh
Potential Energy -1972.74754647 Eh
Kinetic Energy 984.48745731 Eh
Virial Ratio 2.00383208

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.83561 1.76131 -0.07430
y -15.91430 14.91134 -1.00296
z 1.01877 -0.53865 0.48012
μ [Debye] 2.83266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -988.26008916 Eh
Dispersion correction -0.01015484 Eh
Final Single Point Energy -988.24452268 Eh
Nuclear Repulsion 582.66808638 Eh

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