GENERAL INFO

Title: Si_22_P_1_22_O_P_1_22_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488429
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2OSi
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 C2 1.522168
C1 H13 1.090162
C1 H14 1.089944
C1 H15 1.090453
C2 H16 1.090688
C2 H17 1.095677
C2 N3 1.452887
N3 Si6 1.698497
N3 C4 1.463838
C4 H19 1.093674
C4 H18 1.090160
C4 C5 1.521253
C5 H20 1.090572
C5 H21 1.090924
C5 H22 1.089336
Si6 N7 1.696277
Si6 O12 1.524807
N7 C10 1.450023
N7 C8 1.464720
C8 H23 1.093541
C8 H24 1.091308
C8 C9 1.520020
C9 H25 1.090790
C9 H27 1.090097
C9 H26 1.090716
C10 H29 1.096641
C10 H28 1.089885
C10 C11 1.521607
C11 H30 1.090571
C11 H31 1.090333
C11 H32 1.090546

Total SCF energy

Value Units
Total Energy -789.76902692 Eh
Nuclear Repulsion 900.41754267 Eh
Electronic Energy -1690.18656959 Eh
One Electron Energy -2869.31047541 Eh
Two Electron Energy 1179.12390582 Eh
Potential Energy -1574.89619423 Eh
Kinetic Energy 785.12716731 Eh
Virial Ratio 2.00591224

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.27362 -1.08600 0.18763
y 9.99052 -8.18172 1.80880
z 6.44970 -5.97209 0.47761
μ [Debye] 4.77904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -789.76902692 Eh
Dispersion correction -0.01968012 Eh
Final Single Point Energy -789.73674343 Eh
Nuclear Repulsion 900.41754267 Eh

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