GENERAL INFO

Title: Si_38_P_1_38_O_P_1_38_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488633
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20OP2Si
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
C1 H14 1.090115
C1 H15 1.090258
C1 H13 1.089164
C1 C2 1.523679
C2 H16 1.093341
C2 P3 1.862810
C2 H17 1.089985
P3 C4 1.868800
C4 H19 1.093137
C4 C5 1.521278
C4 H18 1.092610
C5 H20 1.089055
C5 H21 1.092592
C5 H22 1.090937
Si6 O12 1.532280
P7 C8 1.864652
P7 C10 1.874170
C8 H24 1.090640
C8 C9 1.522431
C8 H23 1.093387
C9 H26 1.088824
C9 H27 1.090240
C9 H25 1.090272
C10 H28 1.093214
C10 H29 1.091404
C10 C11 1.521439
C11 H32 1.090298
C11 H30 1.090341
C11 H31 1.091121

Total SCF energy

Value Units
Total Energy -1362.37477679 Eh
Nuclear Repulsion 1093.66364852 Eh
Electronic Energy -2456.03842531 Eh
One Electron Energy -4051.33211111 Eh
Two Electron Energy 1595.29368580 Eh
Potential Energy -2719.84174750 Eh
Kinetic Energy 1357.46697071 Eh
Virial Ratio 2.00361541

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.36052 -1.36089 -0.00037
y 0.99894 -1.40575 -0.40681
z -2.82062 1.67891 -1.14171
μ [Debye] 3.08072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1362.37477679 Eh
Dispersion correction -0.02150576 Eh
Final Single Point Energy -1362.35923574 Eh
Nuclear Repulsion 1093.66364852 Eh

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