GENERAL INFO

Title: Si_37_P_1_37_F_1_P_1_37_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488616
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPSi
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 1

Bond distances

Atom1 Atom2 Distance
Si1 P3 2.100771
Si1 F2 1.582601
Si1 H8 1.467508
P3 C4 1.839155
P3 C6 1.840405
C4 C5 1.522767
C4 H10 1.090874
C4 H9 1.091679
C5 H11 1.090775
C5 H12 1.089573
C5 H13 1.088521
C6 H15 1.090550
C6 H14 1.091361
C6 C7 1.525837
C7 H16 1.088611
C7 H17 1.089092
C7 H18 1.088849

Total SCF energy

Value Units
Total Energy -888.33407707 Eh
Nuclear Repulsion 459.45875866 Eh
Electronic Energy -1347.79283572 Eh
One Electron Energy -2125.52698128 Eh
Two Electron Energy 777.73414556 Eh
Potential Energy -1775.44591693 Eh
Kinetic Energy 887.11183986 Eh
Virial Ratio 2.00137777
MP2 Energy -888.97351263 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.10773 -5.29084 0.81689
y -13.42382 13.36308 -0.06075
z -0.84156 0.51952 -0.32204
μ [Debye] 2.23722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -888.33407707 Eh
Dispersion correction -0.01445928 Eh
Final Single Point Energy -888.98797191 Eh
Nuclear Repulsion 459.45875866 Eh
MP2 Energy -888.97351263 Eh

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