GENERAL INFO

Title: Si_24_P_1_24_F_P_1_24_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488450
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12F2N2Si
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
N1 Si8 1.705973
N1 C2 1.396278
N1 H18 1.009391
C2 C7 1.394141
C2 C3 1.394905
C3 H19 1.084311
C3 C4 1.384199
C4 H20 1.082161
C4 C5 1.386071
C5 C6 1.386243
C5 H21 1.081187
C6 H22 1.082055
C6 C7 1.384873
C7 H23 1.081509
Si8 N11 1.707594
Si8 F9 1.605756
Si8 F10 1.604758
N11 C12 1.395807
N11 H24 1.009624
C12 C13 1.393755
C12 C17 1.395047
C13 C14 1.384793
C13 H25 1.081842
C14 C15 1.386451
C14 H26 1.082004
C15 C16 1.386137
C15 H27 1.081251
C16 H28 1.082244
C16 C17 1.384350
C17 H29 1.084337

Total SCF energy

Value Units
Total Energy -1061.42250382 Eh
Nuclear Repulsion 1306.39715028 Eh
Electronic Energy -2367.81965409 Eh
One Electron Energy -4052.44336225 Eh
Two Electron Energy 1684.62370816 Eh
Potential Energy -2116.38310681 Eh
Kinetic Energy 1054.96060299 Eh
Virial Ratio 2.00612525

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43340 -0.41588 0.01751
y 16.32418 -15.90238 0.42179
z -9.45824 9.21615 -0.24209
μ [Debye] 1.23695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1061.42250382 Eh
Dispersion correction -0.02068625 Eh
Final Single Point Energy -1061.39469551 Eh
Nuclear Repulsion 1306.39715028 Eh

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