GENERAL INFO

Title: Si_22_P_1_22_O_P_1_22_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488430
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2OSi
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 C2 1.522169
C1 H13 1.090163
C1 H14 1.089944
C1 H15 1.090453
C2 H16 1.090688
C2 H17 1.095676
C2 N3 1.452887
N3 Si6 1.698497
N3 C4 1.463838
C4 H19 1.093673
C4 H18 1.090160
C4 C5 1.521254
C5 H20 1.090571
C5 H21 1.090924
C5 H22 1.089336
Si6 N7 1.696275
Si6 O12 1.524808
N7 C10 1.450023
N7 C8 1.464720
C8 H23 1.093541
C8 H24 1.091309
C8 C9 1.520021
C9 H25 1.090788
C9 H27 1.090097
C9 H26 1.090716
C10 H29 1.096642
C10 H28 1.089885
C10 C11 1.521607
C11 H30 1.090571
C11 H31 1.090332
C11 H32 1.090546

Total SCF energy

Value Units
Total Energy -789.48302995 Eh
Nuclear Repulsion 900.44959664 Eh
Electronic Energy -1689.93262659 Eh
One Electron Energy -2869.46806053 Eh
Two Electron Energy 1179.53543394 Eh
Potential Energy -1577.30701247 Eh
Kinetic Energy 787.82398252 Eh
Virial Ratio 2.00210586
MP2 Energy -790.6297953 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.27362 -1.08158 0.19204
y 9.99052 -7.99246 1.99806
z 6.44970 -5.91619 0.53350
μ [Debye] 5.27920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -789.48302995 Eh
Dispersion correction -0.02202943 Eh
Final Single Point Energy -790.65182473 Eh
Nuclear Repulsion 900.44959664 Eh
MP2 Energy -790.6297953 Eh

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