GENERAL INFO

Title: Si_34_P_1_34_O_P_1_34_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488586
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2Si
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
O1 Si2 1.522100
Si2 C11 1.821325
Si2 C3 1.822195
C3 C8 1.403180
C3 C4 1.397614
C4 C5 1.395305
C4 O9 1.352710
C5 H16 1.081907
C5 C6 1.378284
C6 C7 1.394684
C6 H17 1.082039
C7 C8 1.377099
C7 H18 1.081143
C8 H19 1.082793
O9 C10 1.352393
C10 C15 1.395160
C10 C11 1.397361
C11 C12 1.402913
C12 H20 1.082798
C12 C13 1.377067
C13 H21 1.081083
C13 C14 1.394640
C14 C15 1.378226
C14 H22 1.082012
C15 H23 1.081892

Total SCF energy

Value Units
Total Energy -900.16931171 Eh
Nuclear Repulsion 1001.19808219 Eh
Electronic Energy -1901.36739390 Eh
One Electron Energy -3219.91530526 Eh
Two Electron Energy 1318.54791136 Eh
Potential Energy -1798.51066667 Eh
Kinetic Energy 898.34135496 Eh
Virial Ratio 2.00203481
MP2 Energy -901.44749555 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25267 -0.13976 0.11291
y 3.92687 -2.19574 1.73113
z 2.70907 -1.47599 1.23308
μ [Debye] 5.40994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -900.16931171 Eh
Dispersion correction -0.02401849 Eh
Final Single Point Energy -901.47151403 Eh
Nuclear Repulsion 1001.19808219 Eh
MP2 Energy -901.44749555 Eh

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