GENERAL INFO

Title: Si_36_P_1_36_F_1_P_1_36_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488603
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Si
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 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.591990
Si2 P3 2.169217
Si2 P6 2.173276
P3 C5 1.843280
P3 C4 1.843742
C4 H11 1.087128
C4 H10 1.088288
C4 H9 1.089644
C5 H13 1.088492
C5 H14 1.087019
C5 H12 1.089827
P6 C7 1.844234
P6 C8 1.844987
C7 H16 1.088249
C7 H17 1.087093
C7 H15 1.089748
C8 H20 1.088526
C8 H19 1.087224
C8 H18 1.089887

Total SCF energy

Value Units
Total Energy -1229.81871760 Eh
Nuclear Repulsion 640.14085747 Eh
Electronic Energy -1869.95957506 Eh
One Electron Energy -2956.62221910 Eh
Two Electron Energy 1086.66264403 Eh
Potential Energy -2456.05509400 Eh
Kinetic Energy 1226.23637640 Eh
Virial Ratio 2.00292141

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76899 0.70899 -0.06000
y -9.17090 8.32891 -0.84199
z 0.03144 -0.02917 0.00227
μ [Debye] 2.14560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1229.8187176 Eh
Dispersion correction -0.01145545 Eh
Final Single Point Energy -1229.81332298 Eh
Nuclear Repulsion 640.14085747 Eh

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