GENERAL INFO

Title: S_6_P_1_6_F_P_1_6_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487731
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2S
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
F1 S2 1.729046
S2 F9 1.731555
S2 C3 1.799194
S2 C10 1.793524
C3 C8 1.387334
C3 C4 1.388006
C4 C5 1.384906
C4 H16 1.079282
C5 C6 1.387352
C5 H17 1.081704
C6 H18 1.081932
C6 C7 1.385391
C7 C8 1.387489
C7 H19 1.081660
C8 H20 1.079266
C10 C15 1.385865
C10 C11 1.386463
C11 C12 1.385540
C11 H21 1.080620
C12 H22 1.081704
C12 C13 1.387370
C13 C14 1.385840
C13 H23 1.081834
C14 C15 1.386697
C14 H24 1.081580
C15 H25 1.080266

Total SCF energy

Value Units
Total Energy -1059.14573495 Eh
Nuclear Repulsion 1108.61508211 Eh
Electronic Energy -2167.76081706 Eh
One Electron Energy -3656.70040139 Eh
Two Electron Energy 1488.93958434 Eh
Potential Energy -2116.40902915 Eh
Kinetic Energy 1057.26329420 Eh
Virial Ratio 2.00178048
MP2 Energy -1060.51544466 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.66985 -0.61784 0.05201
y 4.69652 -4.19166 0.50486
z -9.51207 8.48982 -1.02225
μ [Debye] 2.90097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1059.14573495 Eh
Dispersion correction -0.02337482 Eh
Final Single Point Energy -1060.53881948 Eh
Nuclear Repulsion 1108.61508211 Eh
MP2 Energy -1060.51544466 Eh

Report data Creative Commons License
This HTML file Creative Commons License