GENERAL INFO

Title: Si_38_P_1_38_F_P_1_38_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488630
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2P2Si
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 H15 1.091769
C1 H16 1.090193
C1 C2 1.523044
C1 H14 1.090376
C2 H17 1.092702
C2 H18 1.091574
C2 P3 1.868599
P3 C4 1.866100
C4 C5 1.524153
C4 H19 1.091693
C4 H20 1.091970
C5 H23 1.089976
C5 H22 1.090643
C5 H21 1.090497
Si6 F8 1.620950
Si6 F7 1.619122
P9 C12 1.865296
P9 C10 1.867162
C10 H24 1.092916
C10 H25 1.093025
C10 C11 1.519796
C11 H26 1.091035
C11 H28 1.090025
C11 H27 1.090254
C12 H29 1.090448
C12 H30 1.092138
C12 C13 1.523391
C13 H31 1.090835
C13 H33 1.090469
C13 H32 1.090249

Total SCF energy

Value Units
Total Energy -1486.75384148 Eh
Nuclear Repulsion 1281.57446025 Eh
Electronic Energy -2768.32830173 Eh
One Electron Energy -4602.07344931 Eh
Two Electron Energy 1833.74514757 Eh
Potential Energy -2967.76944160 Eh
Kinetic Energy 1481.01560012 Eh
Virial Ratio 2.00387453

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.52365 -1.55911 -0.03545
y 11.85959 -11.40292 0.45667
z 8.29279 -8.07731 0.21548
μ [Debye] 1.28665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1486.75384148 Eh
Dispersion correction -0.02164236 Eh
Final Single Point Energy -1486.73415202 Eh
Nuclear Repulsion 1281.57446025 Eh

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