GENERAL INFO

Title: S_24_P_1_24_F_P_1_24_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487467
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12F2N2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.698550
N1 C2 1.413832
N1 H18 1.009116
C2 C3 1.391160
C2 C7 1.391132
C3 C4 1.386480
C3 H19 1.083402
C4 C5 1.385620
C4 H20 1.081932
C5 H21 1.081685
C5 C6 1.388113
C6 C7 1.384172
C6 H22 1.081932
C7 H23 1.080146
S8 N11 1.693544
S8 F9 1.703451
S8 F10 1.715636
N11 C12 1.422525
N11 H24 1.010750
C12 C13 1.388867
C12 C17 1.389697
C13 C14 1.384494
C13 H25 1.080923
C14 C15 1.388537
C14 H26 1.081909
C15 C16 1.385732
C15 H27 1.081922
C16 C17 1.387323
C16 H28 1.081915
C17 H29 1.082520

Total SCF energy

Value Units
Total Energy -1169.56509958 Eh
Nuclear Repulsion 1350.75475273 Eh
Electronic Energy -2520.31985231 Eh
One Electron Energy -4289.18584346 Eh
Two Electron Energy 1768.86599115 Eh
Potential Energy -2336.89470418 Eh
Kinetic Energy 1167.32960460 Eh
Virial Ratio 2.00191505
MP2 Energy -1171.15345534 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.52432 0.44260 -0.08172
y 11.59094 -10.71534 0.87560
z 1.20858 -1.00826 0.20032
μ [Debye] 2.29254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1169.56509958 Eh
Dispersion correction -0.02499812 Eh
Final Single Point Energy -1171.17845346 Eh
Nuclear Repulsion 1350.75475273 Eh
MP2 Energy -1171.15345534 Eh

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