GENERAL INFO

Title: Si_16_P_1_16_O_P_1_16_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488345
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSi
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H10 1.094346
C1 H9 1.088126
C1 N2 1.450129
C1 H11 1.094162
N2 Si4 1.695568
N2 C3 1.443070
C3 H13 1.094921
C3 H12 1.087990
C3 H14 1.094857
Si4 N5 1.695050
Si4 O8 1.522386
N5 C6 1.450008
N5 C7 1.443258
C6 H15 1.094317
C6 H16 1.087909
C6 H17 1.094232
C7 H18 1.087913
C7 H19 1.094986
C7 H20 1.095011

Total SCF energy

Value Units
Total Energy -632.83773519 Eh
Nuclear Repulsion 489.31186312 Eh
Electronic Energy -1122.14959831 Eh
One Electron Energy -1839.85428500 Eh
Two Electron Energy 717.70468669 Eh
Potential Energy -1262.38971584 Eh
Kinetic Energy 629.55198065 Eh
Virial Ratio 2.00521919

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.16767 -0.12952 0.03814
y -2.41812 1.88887 -0.52925
z 8.49395 -6.64404 1.84990
μ [Debye] 4.89169

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.83773519 Eh
Dispersion correction -0.01047203 Eh
Final Single Point Energy -632.81515053 Eh
Nuclear Repulsion 489.31186312 Eh

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