GENERAL INFO

Title: Si_29_P_1_29_F_P_1_29_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488511
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2Si
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
F1 Si2 1.595791
Si2 N3 1.722076
Si2 F8 1.596079
Si2 N9 1.722840
N3 C4 1.383574
N3 C7 1.383251
C4 H14 1.078044
C4 C5 1.359669
C5 H15 1.077548
C5 C6 1.423208
C6 C7 1.359442
C6 H16 1.077567
C7 H17 1.077048
N9 C13 1.383670
N9 C10 1.383357
C10 H18 1.077949
C10 C11 1.359625
C11 H19 1.077588
C11 C12 1.423100
C12 C13 1.359400
C12 H20 1.077665
C13 H21 1.077020

Total SCF energy

Value Units
Total Energy -906.79220224 Eh
Nuclear Repulsion 907.33829878 Eh
Electronic Energy -1814.13050102 Eh
One Electron Energy -3049.03158892 Eh
Two Electron Energy 1234.90108790 Eh
Potential Energy -1811.71713493 Eh
Kinetic Energy 904.92493269 Eh
Virial Ratio 2.00206345
MP2 Energy -907.98870396 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.77037 0.74146 -0.02891
y -3.82074 3.67391 -0.14683
z 10.38449 -9.99421 0.39028
μ [Debye] 1.06245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -906.79220224 Eh
Dispersion correction -0.0176054 Eh
Final Single Point Energy -908.00630935 Eh
Nuclear Repulsion 907.33829878 Eh
MP2 Energy -907.98870396 Eh

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