GENERAL INFO

Title: Si_38_P_1_38_O_P_1_38_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488634
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20OP2Si
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
C1 H14 1.090115
C1 H15 1.090257
C1 H13 1.089165
C1 C2 1.523679
C2 H16 1.093342
C2 P3 1.862810
C2 H17 1.089985
P3 C4 1.868801
C4 H19 1.093135
C4 C5 1.521278
C4 H18 1.092611
C5 H20 1.089054
C5 H21 1.092592
C5 H22 1.090937
Si6 O12 1.532281
P7 C8 1.864652
P7 C10 1.874171
C8 H24 1.090640
C8 C9 1.522430
C8 H23 1.093388
C9 H26 1.088824
C9 H27 1.090241
C9 H25 1.090271
C10 H28 1.093214
C10 H29 1.091403
C10 C11 1.521439
C11 H32 1.090297
C11 H30 1.090342
C11 H31 1.091122

Total SCF energy

Value Units
Total Energy -1362.38163314 Eh
Nuclear Repulsion 1094.06561626 Eh
Electronic Energy -2456.44724939 Eh
One Electron Energy -4052.57871078 Eh
Two Electron Energy 1596.13146138 Eh
Potential Energy -2722.89392215 Eh
Kinetic Energy 1360.51228901 Eh
Virial Ratio 2.00137400
MP2 Energy -1363.48384207 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.36052 -1.36828 -0.00776
y 0.99894 -1.48958 -0.49064
z -2.82062 1.46476 -1.35586
μ [Debye] 3.66508

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1362.38163314 Eh
Dispersion correction -0.03127853 Eh
Final Single Point Energy -1363.51512061 Eh
Nuclear Repulsion 1094.06561626 Eh
MP2 Energy -1363.48384207 Eh

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