GENERAL INFO

Title: Si_16_P_1_16_O_P_1_16_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488346
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
C1 H10 1.094346
C1 H9 1.088127
C1 N2 1.450129
C1 H11 1.094160
N2 Si4 1.695569
N2 C3 1.443069
C3 H13 1.094921
C3 H12 1.087989
C3 H14 1.094857
Si4 N5 1.695050
Si4 O8 1.522386
N5 C6 1.450008
N5 C7 1.443258
C6 H15 1.094318
C6 H16 1.087908
C6 H17 1.094232
C7 H18 1.087912
C7 H19 1.094987
C7 H20 1.095011

Total SCF energy

Value Units
Total Energy -632.73684962 Eh
Nuclear Repulsion 489.28582917 Eh
Electronic Energy -1122.02267879 Eh
One Electron Energy -1839.96231189 Eh
Two Electron Energy 717.93963310 Eh
Potential Energy -1264.23458565 Eh
Kinetic Energy 631.49773604 Eh
Virial Ratio 2.00196218
MP2 Energy -633.51414772 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.16767 -0.12661 0.04106
y -2.41812 1.83893 -0.57919
z 8.49395 -6.46891 2.02504
μ [Debye] 5.35464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.73684962 Eh
Dispersion correction -0.01312372 Eh
Final Single Point Energy -633.52727144 Eh
Nuclear Repulsion 489.28582917 Eh
MP2 Energy -633.51414772 Eh

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