GENERAL INFO

Title: S_24_P_1_24_F_P_1_24_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487466
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12F2N2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 S8 1.698549
N1 C2 1.413832
N1 H18 1.009117
C2 C3 1.391160
C2 C7 1.391133
C3 C4 1.386480
C3 H19 1.083403
C4 C5 1.385619
C4 H20 1.081932
C5 H21 1.081686
C5 C6 1.388113
C6 C7 1.384171
C6 H22 1.081934
C7 H23 1.080147
S8 N11 1.693545
S8 F9 1.703452
S8 F10 1.715635
N11 C12 1.422525
N11 H24 1.010750
C12 C13 1.388867
C12 C17 1.389697
C13 C14 1.384492
C13 H25 1.080923
C14 C15 1.388537
C14 H26 1.081909
C15 C16 1.385731
C15 H27 1.081922
C16 C17 1.387324
C16 H28 1.081915
C17 H29 1.082519

Total SCF energy

Value Units
Total Energy -1169.76090295 Eh
Nuclear Repulsion 1350.71117632 Eh
Electronic Energy -2520.47207927 Eh
One Electron Energy -4289.07880972 Eh
Two Electron Energy 1768.60673045 Eh
Potential Energy -2333.30649074 Eh
Kinetic Energy 1163.54558779 Eh
Virial Ratio 2.00534170

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.52432 0.43175 -0.09257
y 11.59094 -10.76706 0.82388
z 1.20858 -0.99407 0.21452
μ [Debye] 2.17672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1169.76090295 Eh
Dispersion correction -0.02086515 Eh
Final Single Point Energy -1169.72289908 Eh
Nuclear Repulsion 1350.71117632 Eh

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