GENERAL INFO

Title: Si_37_P_1_37_O_P_1_37_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488622
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPSi
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
Si1 O7 1.526927
Si1 H8 1.493927
P2 C3 1.867613
P2 C5 1.861592
C3 H9 1.092731
C3 C4 1.521429
C3 H10 1.092650
C4 H13 1.089009
C4 H12 1.090822
C4 H11 1.093206
C5 H14 1.089790
C5 H15 1.093155
C5 C6 1.523560
C6 H16 1.089615
C6 H17 1.090016
C6 H18 1.090070

Total SCF energy

Value Units
Total Energy -863.94114757 Eh
Nuclear Repulsion 454.87304070 Eh
Electronic Energy -1318.81418827 Eh
One Electron Energy -2094.35675222 Eh
Two Electron Energy 775.54256395 Eh
Potential Energy -1726.68149628 Eh
Kinetic Energy 862.74034871 Eh
Virial Ratio 2.00139184
MP2 Energy -864.58785971 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.41444 -3.17782 1.23662
y -8.60027 7.51435 -1.08593
z 1.28674 -2.31586 -1.02912
μ [Debye] 4.93368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -863.94114757 Eh
Dispersion correction -0.01555353 Eh
Final Single Point Energy -864.60341324 Eh
Nuclear Repulsion 454.8730407 Eh
MP2 Energy -864.58785971 Eh

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