GENERAL INFO

Title: Si_32_P_1_32_F_P_1_32_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488559
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2Si
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 1.602453
Si2 N3 1.714379
Si2 F9 1.602134
Si2 N10 1.715386
N3 C4 1.403617
N3 C8 1.402863
C4 C5 1.328313
C4 H16 1.082497
C5 H17 1.081724
C5 C6 1.498592
C6 H18 1.096920
C6 H19 1.096693
C6 C7 1.498921
C7 H20 1.081757
C7 C8 1.328840
C8 H21 1.080469
N10 C11 1.403151
N10 C15 1.403410
C11 C12 1.328777
C11 H22 1.081933
C12 H23 1.081817
C12 C13 1.498860
C13 H25 1.096855
C13 H24 1.096879
C13 C14 1.498411
C14 C15 1.328606
C14 H26 1.081738
C15 H27 1.080773

Total SCF energy

Value Units
Total Energy -985.12615535 Eh
Nuclear Repulsion 1133.87100741 Eh
Electronic Energy -2118.99716277 Eh
One Electron Energy -3606.11755784 Eh
Two Electron Energy 1487.12039507 Eh
Potential Energy -1968.16907664 Eh
Kinetic Energy 983.04292128 Eh
Virial Ratio 2.00211917
MP2 Energy -986.49768379 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25979 0.28326 0.02346
y 15.46505 -14.74239 0.72266
z 1.93325 -1.83152 0.10174
μ [Debye] 1.85593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -985.12615535 Eh
Dispersion correction -0.02271049 Eh
Final Single Point Energy -986.52039428 Eh
Nuclear Repulsion 1133.87100741 Eh
MP2 Energy -986.49768379 Eh

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