GENERAL INFO

Title: Si_36_P_1_36_F_P_1_36_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488607
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2Si
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
F1 Si2 1.618076
Si2 F3 1.614391
P4 C6 1.862046
P4 C5 1.861544
C5 H11 1.089256
C5 H12 1.090749
C5 H10 1.090304
C6 H14 1.089532
C6 H13 1.091346
C6 H15 1.089952
P7 C8 1.857378
P7 C9 1.857915
C8 H16 1.089136
C8 H18 1.088604
C8 H17 1.089791
C9 H20 1.089857
C9 H21 1.088620
C9 H19 1.089599

Total SCF energy

Value Units
Total Energy -1330.08351979 Eh
Nuclear Repulsion 798.95303782 Eh
Electronic Energy -2129.03655761 Eh
One Electron Energy -3430.06347376 Eh
Two Electron Energy 1301.02691615 Eh
Potential Energy -2658.47269335 Eh
Kinetic Energy 1328.38917356 Eh
Virial Ratio 2.00127549
MP2 Energy -1330.95206709 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.29998 -2.05640 0.24358
y 2.21630 -2.04663 0.16967
z -13.41994 12.40337 -1.01656
μ [Debye] 2.69182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1330.08351979 Eh
Dispersion correction -0.0206403 Eh
Final Single Point Energy -1330.97270739 Eh
Nuclear Repulsion 798.95303782 Eh
MP2 Energy -1330.95206709 Eh

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