GENERAL INFO

Title: SP_B20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484588
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 C2 1.391793
C1 N33 1.483516
C1 C6 1.389169
C2 C25 1.524792
C2 C3 1.384207
C3 C4 1.391596
C3 H7 1.083473
C4 C9 1.481272
C4 C5 1.388841
C5 C6 1.387707
C5 H8 1.082003
C6 C29 1.524977
C9 H10 1.083624
C9 C24 1.431215
C9 C13 1.693830
H11 C24 1.082147
H12 C24 1.082204
C13 C24 1.581976
C13 C15 1.417901
C13 C14 1.417752
C14 H17 1.084056
C14 C16 1.372455
C15 H19 1.085388
C15 C18 1.373951
C16 C20 1.398992
C16 H21 1.082782
C18 C20 1.397350
C18 H22 1.082734
C20 H23 1.085033
C25 F27 1.334047
C25 F28 1.337356
C25 F26 1.344148
C29 F32 1.333303
C29 F30 1.347015
C29 F31 1.335702
N33 O35 1.206462
N33 O34 1.208055

Total SCF energy

Value Units
Total Energy -1420.44175643787094 Eh
Nuclear Repulsion 2331.84259740391735 Eh
Electronic Energy -3752.28435418324898 Eh
One Electron Energy -6563.75283151347685 Eh
Two Electron Energy 2811.46847733022787 Eh
Potential Energy -2835.63556192690976 Eh
Kinetic Energy 1415.19380548903860 Eh
Virial Ratio 2.00370829135096

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.238569832 -2.255695650 0.982874182
y 41.820893454 -33.976476589 7.844416865
z -0.875684818 0.772833607 -0.102851211
μ [Debye] 20.096525558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1420.44175644 Eh
Dispersion correction -0.08534518 Eh
Final Single Point Energy -1420.52710162 Eh
Nuclear Repulsion 2331.8425974 Eh

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