GENERAL INFO

Title: Si_34_P_1_34_O_P_1_34_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488585
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2Si
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
O1 Si2 1.522100
Si2 C11 1.821325
Si2 C3 1.822195
C3 C8 1.403181
C3 C4 1.397615
C4 C5 1.395305
C4 O9 1.352709
C5 H16 1.081906
C5 C6 1.378284
C6 C7 1.394685
C6 H17 1.082039
C7 C8 1.377100
C7 H18 1.081142
C8 H19 1.082792
O9 C10 1.352394
C10 C15 1.395161
C10 C11 1.397361
C11 C12 1.402912
C12 H20 1.082799
C12 C13 1.377067
C13 H21 1.081084
C13 C14 1.394639
C14 C15 1.378225
C14 H22 1.082012
C15 H23 1.081893

Total SCF energy

Value Units
Total Energy -900.38599355 Eh
Nuclear Repulsion 1001.21504880 Eh
Electronic Energy -1901.60104235 Eh
One Electron Energy -3219.70311826 Eh
Two Electron Energy 1318.10207591 Eh
Potential Energy -1795.62852157 Eh
Kinetic Energy 895.24252802 Eh
Virial Ratio 2.00574533

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25267 -0.15376 0.09891
y 3.92687 -2.40703 1.51984
z 2.70907 -1.62951 1.07956
μ [Debye] 4.74518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -900.38599355 Eh
Dispersion correction -0.01700103 Eh
Final Single Point Energy -900.37084693 Eh
Nuclear Repulsion 1001.2150488 Eh

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