GENERAL INFO

Title: Si_13_P_1_13_F_P_1_13_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488307
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2Si
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
N1 H7 1.004956
N1 H8 1.005079
N1 Si2 1.698053
Si2 N5 1.694235
Si2 F3 1.610929
Si2 F4 1.610784
N5 C6 1.445686
N5 H9 1.006854
C6 H10 1.092123
C6 H11 1.088836
C6 H12 1.093345

Total SCF energy

Value Units
Total Energy -639.65561424 Eh
Nuclear Repulsion 341.77979310 Eh
Electronic Energy -981.43540734 Eh
One Electron Energy -1565.21545942 Eh
Two Electron Energy 583.78005208 Eh
Potential Energy -1278.12534887 Eh
Kinetic Energy 638.46973463 Eh
Virial Ratio 2.00185738
MP2 Energy -640.29646981 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.57987 -7.10927 0.47059
y 6.61914 -5.90939 0.70975
z 4.86560 -4.18019 0.68541
μ [Debye] 2.77859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -639.65561424 Eh
Dispersion correction -0.00642195 Eh
Final Single Point Energy -640.30289176 Eh
Nuclear Repulsion 341.7797931 Eh
MP2 Energy -640.29646981 Eh

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