GENERAL INFO

Title: S_34_P_1_34_F_1_P_1_34_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487596
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOS
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 1.612798
S2 C3 1.713740
S2 C11 1.714020
C3 C8 1.403053
C3 C4 1.397974
C4 C5 1.388741
C4 O9 1.341103
C5 H16 1.081638
C5 C6 1.379712
C6 C7 1.397577
C6 H17 1.081379
C7 C8 1.372434
C7 H18 1.080203
C8 H19 1.082909
O9 C10 1.340422
C10 C15 1.388956
C10 C11 1.398274
C11 C12 1.403312
C12 C13 1.372633
C12 H20 1.082828
C13 H21 1.080194
C13 C14 1.397762
C14 C15 1.379504
C14 H22 1.081461
C15 H23 1.081690

Total SCF energy

Value Units
Total Energy -1033.12566873 Eh
Nuclear Repulsion 1078.78376196 Eh
Electronic Energy -2111.90943069 Eh
One Electron Energy -3539.51667952 Eh
Two Electron Energy 1427.60724883 Eh
Potential Energy -2064.36338995 Eh
Kinetic Energy 1031.23772123 Eh
Virial Ratio 2.00183076
MP2 Energy -1034.44508716 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.07224 -0.01121 -0.08345
y 6.46370 -6.13101 0.33269
z -1.77023 1.13640 -0.63383
μ [Debye] 1.83184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.12566873 Eh
Dispersion correction -0.02276553 Eh
Final Single Point Energy -1034.46785269 Eh
Nuclear Repulsion 1078.78376196 Eh
MP2 Energy -1034.44508716 Eh

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