GENERAL INFO

Title: Si_36_P_1_36_F_1_P_1_36_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488604
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Si
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
F1 Si2 1.591991
Si2 P3 2.169217
Si2 P6 2.173275
P3 C5 1.843279
P3 C4 1.843742
C4 H11 1.087128
C4 H10 1.088288
C4 H9 1.089644
C5 H13 1.088493
C5 H14 1.087019
C5 H12 1.089827
P6 C7 1.844233
P6 C8 1.844987
C7 H16 1.088249
C7 H17 1.087094
C7 H15 1.089748
C8 H20 1.088527
C8 H19 1.087224
C8 H18 1.089886

Total SCF energy

Value Units
Total Energy -1230.05377064 Eh
Nuclear Repulsion 640.24651991 Eh
Electronic Energy -1870.30029054 Eh
One Electron Energy -2957.78427955 Eh
Two Electron Energy 1087.48398901 Eh
Potential Energy -2458.62755888 Eh
Kinetic Energy 1228.57378824 Eh
Virial Ratio 2.00120463
MP2 Energy -1230.77743677 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76899 0.70597 -0.06302
y -9.17090 8.25955 -0.91134
z 0.03144 -0.02749 0.00395
μ [Debye] 2.32200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1230.05377064 Eh
Dispersion correction -0.01979802 Eh
Final Single Point Energy -1230.79723479 Eh
Nuclear Repulsion 640.24651991 Eh
MP2 Energy -1230.77743677 Eh

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