GENERAL INFO

Title: S_29_P_1_29_F_1_P_1_29_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487524
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2S
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 1

Bond distances

Atom1 Atom2 Distance
F1 S2 1.590316
S2 N8 1.609688
S2 N3 1.620340
N3 C4 1.408084
N3 C7 1.403190
C4 H13 1.078214
C4 C5 1.347909
C5 H14 1.077504
C5 C6 1.432172
C6 H15 1.077990
C6 C7 1.350243
C7 H16 1.076839
N8 C12 1.415298
N8 C9 1.404332
C9 C10 1.347404
C9 H17 1.075993
C10 C11 1.436667
C10 H18 1.077840
C11 C12 1.344440
C11 H19 1.077449
C12 H20 1.078288

Total SCF energy

Value Units
Total Energy -915.21104770 Eh
Nuclear Repulsion 813.52234655 Eh
Electronic Energy -1728.73339425 Eh
One Electron Energy -2852.25730727 Eh
Two Electron Energy 1123.52391303 Eh
Potential Energy -1828.71312139 Eh
Kinetic Energy 913.50207369 Eh
Virial Ratio 2.00187079
MP2 Energy -916.31080425 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.31043 -0.17398 0.13644
y 2.65634 -2.96858 -0.31224
z 7.55082 -7.13980 0.41102
μ [Debye] 1.35707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -915.2110477 Eh
Dispersion correction -0.01660861 Eh
Final Single Point Energy -916.32741286 Eh
Nuclear Repulsion 813.52234655 Eh
MP2 Energy -916.31080425 Eh

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