GENERAL INFO

Title: SP_TSAB20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484613
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10F6NO2
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.394714
C1 N25 1.484003
C1 C2 1.390992
C2 C3 1.383893
C2 C32 1.527167
C3 C4 1.396562
C3 H7 1.083623
C4 C9 1.453888
C4 C5 1.397756
C5 H8 1.082064
C5 C6 1.381258
C6 C28 1.527235
C9 H10 1.088379
C9 H11 1.419388
C9 C24 1.405072
H11 C24 1.253399
H12 C24 1.088175
C13 C24 1.469829
C13 C14 1.397471
C13 C15 1.398180
C14 C16 1.385029
C14 H17 1.085320
C15 H19 1.084487
C15 C18 1.383391
C16 H21 1.083163
C16 C20 1.389777
C18 H22 1.083264
C18 C20 1.392539
C20 H23 1.083881
N25 O27 1.205882
N25 O26 1.206315
C28 F30 1.333497
C28 F29 1.344001
C28 F31 1.334175
C32 F33 1.343376
C32 F34 1.334160
C32 F35 1.333534

Total SCF energy

Value Units
Total Energy -1420.42113168347896 Eh
Nuclear Repulsion 2224.59688492306032 Eh
Electronic Energy -3645.01802089533248 Eh
One Electron Energy -6348.91274566064931 Eh
Two Electron Energy 2703.89472476531682 Eh
Potential Energy -2835.58908028159976 Eh
Kinetic Energy 1415.16794859812080 Eh
Virial Ratio 2.00371205629025

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.690536161 -2.036435559 0.654100601
y 51.334854932 -44.586956115 6.747898816
z -1.194180506 0.767281195 -0.426899312
μ [Debye] 17.266317828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1420.42113168 Eh
Dispersion correction -0.08234734 Eh
Final Single Point Energy -1420.50347902 Eh
Nuclear Repulsion 2224.59688492 Eh

Report data Creative Commons License
This HTML file Creative Commons License