GENERAL INFO

Title: Si_17_P_1_17_O_P_1_17_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488357
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
N1 C9 1.471352
N1 H13 1.008176
N1 Si2 1.693910
Si2 O8 1.524626
Si2 N3 1.694054
N3 H14 1.008677
N3 C4 1.470021
C4 C5 1.526547
C4 C6 1.527118
C4 C7 1.529555
C5 H16 1.093651
C5 H15 1.091554
C5 H17 1.090065
C6 H18 1.091048
C6 H20 1.089704
C6 H19 1.090813
C7 H21 1.091432
C7 H23 1.090854
C7 H22 1.091366
C9 C11 1.529276
C9 C12 1.527396
C9 C10 1.527897
C10 H26 1.091103
C10 H25 1.091014
C10 H24 1.090026
C11 H27 1.091558
C11 H28 1.090815
C11 H29 1.091604
C12 H30 1.089822
C12 H31 1.091546
C12 H32 1.093095

Total SCF energy

Value Units
Total Energy -789.79745978 Eh
Nuclear Repulsion 880.02085340 Eh
Electronic Energy -1669.81831318 Eh
One Electron Energy -2829.11537467 Eh
Two Electron Energy 1159.29706149 Eh
Potential Energy -1574.90689402 Eh
Kinetic Energy 785.10943424 Eh
Virial Ratio 2.00597117

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09310 0.05064 -0.04247
y 0.94009 -0.58834 0.35175
z 4.48035 -2.58058 1.89977
μ [Debye] 4.91209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -789.79745978 Eh
Dispersion correction -0.01948232 Eh
Final Single Point Energy -789.76998271 Eh
Nuclear Repulsion 880.0208534 Eh

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