GENERAL INFO

Title: Si_21_P_1_21_F_P_1_21_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488415
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2Si
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 H12 1.008013
N1 C2 1.450567
N1 Si4 1.698536
C2 H14 1.092556
C2 H13 1.094361
C2 C3 1.521351
C3 H17 1.091199
C3 H15 1.090953
C3 H16 1.090052
Si4 F5 1.614498
Si4 F6 1.613038
Si4 N7 1.698410
N7 C10 1.452996
N7 C8 1.455124
C8 H19 1.091053
C8 H18 1.094587
C8 C9 1.521219
C9 H21 1.089684
C9 H22 1.090897
C9 H20 1.090948
C10 C11 1.522312
C10 H23 1.095472
C10 H24 1.091357
C11 H26 1.090067
C11 H25 1.090563
C11 H27 1.091085

Total SCF energy

Value Units
Total Energy -835.56528324 Eh
Nuclear Repulsion 832.46476293 Eh
Electronic Energy -1668.03004618 Eh
One Electron Energy -2805.29997878 Eh
Two Electron Energy 1137.26993260 Eh
Potential Energy -1669.42422818 Eh
Kinetic Energy 833.85894494 Eh
Virial Ratio 2.00204632
MP2 Energy -836.66413788 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.64901 5.58878 -0.06022
y 2.02658 -1.63841 0.38817
z -17.12310 16.10072 -1.02238
μ [Debye] 2.78389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -835.56528324 Eh
Dispersion correction -0.01699198 Eh
Final Single Point Energy -836.68112986 Eh
Nuclear Repulsion 832.46476293 Eh
MP2 Energy -836.66413788 Eh

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