GENERAL INFO

Title: Si_24_P_1_24_O_P_1_24_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488454
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OSi
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 H17 1.010696
N1 C2 1.401493
N1 Si8 1.697143
C2 C7 1.393666
C2 C3 1.394527
C3 C4 1.385005
C3 H18 1.082307
C4 H19 1.082061
C4 C5 1.387288
C5 C6 1.385792
C5 H20 1.081294
C6 C7 1.384992
C6 H21 1.082173
C7 H22 1.084454
Si8 O16 1.518754
Si8 N9 1.703790
N9 H23 1.009992
N9 C10 1.404989
C10 C15 1.394033
C10 C11 1.394194
C11 C12 1.386745
C11 H24 1.083082
C12 C13 1.386045
C12 H25 1.082035
C13 C14 1.387436
C13 H26 1.081345
C14 C15 1.384756
C14 H27 1.082041
C15 H28 1.083160

Total SCF energy

Value Units
Total Energy -936.76988010 Eh
Nuclear Repulsion 1092.54416604 Eh
Electronic Energy -2029.31404614 Eh
One Electron Energy -3449.89657241 Eh
Two Electron Energy 1420.58252627 Eh
Potential Energy -1871.48904813 Eh
Kinetic Energy 934.71916802 Eh
Virial Ratio 2.00219393
MP2 Energy -938.15761031 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.61243 -0.16859 1.44384
y 7.86820 -6.44316 1.42504
z 1.75528 -1.13923 0.61605
μ [Debye] 5.38892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -936.7698801 Eh
Dispersion correction -0.02523099 Eh
Final Single Point Energy -938.1828413 Eh
Nuclear Repulsion 1092.54416604 Eh
MP2 Energy -938.15761031 Eh

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