GENERAL INFO

Title: Si_21_P_1_21_O_P_1_21_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488418
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OSi
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 C2 1.452860
N1 Si4 1.690765
N1 H11 1.007199
C2 H13 1.094307
C2 H12 1.089810
C2 C3 1.519944
C3 H15 1.091975
C3 H14 1.090396
C3 H16 1.090162
Si4 O10 1.522588
Si4 N5 1.695353
N5 C6 1.452105
N5 C8 1.457890
C6 H18 1.093341
C6 C7 1.522479
C6 H17 1.093395
C7 H21 1.090854
C7 H19 1.090251
C7 H20 1.090697
C8 H22 1.095697
C8 C9 1.520614
C8 H23 1.090426
C9 H24 1.089847
C9 H25 1.091070
C9 H26 1.090615

Total SCF energy

Value Units
Total Energy -711.13074308 Eh
Nuclear Repulsion 665.29391285 Eh
Electronic Energy -1376.42465592 Eh
One Electron Energy -2295.68577477 Eh
Two Electron Energy 919.26111885 Eh
Potential Energy -1420.79859764 Eh
Kinetic Energy 709.66785456 Eh
Virial Ratio 2.00206137
MP2 Energy -712.09035869 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.75858 3.97478 -0.78380
y 7.31000 -5.82547 1.48453
z 4.27340 -2.90318 1.37022
μ [Debye] 5.50795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -711.13074308 Eh
Dispersion correction -0.01668679 Eh
Final Single Point Energy -712.10704548 Eh
Nuclear Repulsion 665.29391285 Eh
MP2 Energy -712.09035869 Eh

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