GENERAL INFO

Title: Si_37_P_1_37_F_P_1_37_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488619
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PSi
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
Si1 F2 1.611596
Si1 H9 1.486188
Si1 F3 1.611045
P4 C5 1.872439
P4 C7 1.871737
C5 H10 1.092862
C5 H11 1.093924
C5 C6 1.523652
C6 H13 1.089637
C6 H12 1.089372
C6 H14 1.090280
C7 H16 1.093746
C7 H15 1.092844
C7 C8 1.523436
C8 H19 1.089669
C8 H18 1.089732
C8 H17 1.090117

Total SCF energy

Value Units
Total Energy -988.38548769 Eh
Nuclear Repulsion 583.01729236 Eh
Electronic Energy -1571.40278005 Eh
One Electron Energy -2525.69216236 Eh
Two Electron Energy 954.28938231 Eh
Potential Energy -1975.33532687 Eh
Kinetic Energy 986.94983918 Eh
Virial Ratio 2.00145463
MP2 Energy -989.16901237 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.83561 1.74531 -0.09030
y -15.91430 14.78897 -1.12532
z 1.01877 -0.55431 0.46446
μ [Debye] 3.10290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -988.38548769 Eh
Dispersion correction -0.01491453 Eh
Final Single Point Energy -989.1839269 Eh
Nuclear Repulsion 583.01729236 Eh
MP2 Energy -989.16901237 Eh

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