GENERAL INFO

Title: /Principal_dataset/3c 3c-f-cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328854
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15FN6O2S2
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.609869
S2 C20 1.607967
F3 C11 1.316390
N4 H27 1.008702
N4 H41 1.007577
N4 C23 1.331563
N5 H40 1.018299
N5 H30 1.011019
N5 C17 1.348690
O6 H29 0.974935
O6 C26 1.309361
O7 H28 0.964542
O7 C16 1.308739
C8 H31 1.099939
C8 C15 1.521640
C8 C25 1.516965
C8 C12 1.526289
C9 C10 1.387133
C9 H32 1.083045
C9 C11 1.383491
C10 H33 1.084904
C10 C12 1.392990
C11 C13 1.388171
C12 C14 1.396306
C13 C14 1.381835
C13 H34 1.083216
C14 H35 1.085892
C15 C17 1.401998
C15 C16 1.393497
C16 N18 1.338807
C17 N19 1.342970
N18 C20 1.382897
N18 H39 1.014953
N19 H38 1.013302
N19 C20 1.390378
N21 C22 1.388883
N21 C23 1.345759
N21 H37 1.013089
C22 N24 1.380709
C23 C25 1.412864
N24 H36 1.014169
N24 C26 1.343826
C25 C26 1.388961

Total SCF energy

Value Units
Total Energy -1954.13957644 Eh
Nuclear Repulsion 2722.78997768 Eh
Electronic Energy -4676.92955412 Eh
One Electron Energy -8044.74081446 Eh
Two Electron Energy 3367.81126035 Eh
Potential Energy -3903.22907502 Eh
Kinetic Energy 1949.08949858 Eh
Virial Ratio 2.00259099

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.60412 -1.56759 0.03653
y -3.42464 2.45833 -0.96630
z 3.44933 -3.20766 0.24167
μ [Debye] 2.53350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1954.13957644 Eh
Final Single Point Energy -1954.2731487
Nuclear Repulsion 2722.78997768 Eh

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