GENERAL INFO

Title: SP_constrB24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484666
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H11F6
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 1.398680
C1 C2 1.394211
C1 H25 1.086340
C2 C26 1.518462
C2 C3 1.374378
C3 H7 1.084044
C3 C4 1.419931
C4 C9 1.393827
C4 C5 1.420051
C5 C6 1.371540
C5 H8 1.081624
C6 C30 1.518370
C9 H10 1.089593
C9 C24 1.462710
H11 C24 1.094986
H12 C24 1.088939
C13 C24 1.528249
C13 C15 1.392171
C13 C14 1.392076
C14 H17 1.085995
C14 C16 1.388385
C15 H19 1.085040
C15 C18 1.386749
C16 C20 1.389859
C16 H21 1.083597
C18 C20 1.389958
C18 H22 1.083602
C20 H23 1.083717
C26 F29 1.338982
C26 F28 1.338365
C26 F27 1.337666
C30 F31 1.338341
C30 F32 1.338916
C30 F33 1.338327

Total SCF energy

Value Units
Total Energy -1215.85969789863520 Eh
Nuclear Repulsion 1766.45700044698492 Eh
Electronic Energy -2982.31669726819746 Eh
One Electron Energy -5157.32107654738320 Eh
Two Electron Energy 2175.00437927918574 Eh
Potential Energy -2427.13010706903060 Eh
Kinetic Energy 1211.27040917039540 Eh
Virial Ratio 2.00378882262251

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.491262901 -2.320914032 1.170348870
y 42.450664617 -39.810307317 2.640357300
z 2.818721913 -2.174624301 0.644097612
μ [Debye] 7.521345159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1215.8596979 Eh
Dispersion correction -0.07582506 Eh
Final Single Point Energy -1215.93552295 Eh
Nuclear Repulsion 1766.45700045 Eh

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