GENERAL INFO

Title: Si_20_P_1_20_O_P_1_20_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488406
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSi
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 H9 1.007707
N1 C2 1.452892
N1 Si4 1.690062
C2 H11 1.089944
C2 C3 1.519918
C2 H10 1.094552
C3 H14 1.089756
C3 H12 1.091838
C3 H13 1.090422
Si4 N5 1.692879
Si4 O8 1.520954
N5 C6 1.449458
N5 H15 1.007379
C6 H16 1.093449
C6 C7 1.521871
C6 H17 1.091910
C7 H18 1.090648
C7 H20 1.091162
C7 H19 1.090038

Total SCF energy

Value Units
Total Energy -632.76894557 Eh
Nuclear Repulsion 467.56697506 Eh
Electronic Energy -1100.33592063 Eh
One Electron Energy -1796.72165891 Eh
Two Electron Energy 696.38573828 Eh
Potential Energy -1264.28429662 Eh
Kinetic Energy 631.51535105 Eh
Virial Ratio 2.00198506
MP2 Energy -633.54396962 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.29211 0.29143 -1.00068
y 11.22950 -9.22308 2.00643
z 0.88756 -0.42089 0.46667
μ [Debye] 5.82115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.76894557 Eh
Dispersion correction -0.01213888 Eh
Final Single Point Energy -633.5561085 Eh
Nuclear Repulsion 467.56697506 Eh
MP2 Energy -633.54396962 Eh

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