GENERAL INFO

Title: S_5_P_1_5_F_1_P_1_5_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487716
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FS
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
C1 H10 1.087263
C1 H11 1.089660
C1 H12 1.088867
C1 S2 1.783842
S2 C4 1.728016
S2 F3 1.595945
C4 C9 1.397438
C4 C5 1.396372
C5 H13 1.083051
C5 C6 1.384041
C6 C7 1.386955
C6 H14 1.080613
C7 C8 1.393803
C7 H15 1.081611
C8 C9 1.378564
C8 H16 1.080858
C9 H17 1.081745

Total SCF energy

Value Units
Total Energy -768.05089861 Eh
Nuclear Repulsion 521.10664623 Eh
Electronic Energy -1289.15754483 Eh
One Electron Energy -2073.94204665 Eh
Two Electron Energy 784.78450182 Eh
Potential Energy -1534.80980749 Eh
Kinetic Energy 766.75890888 Eh
Virial Ratio 2.00168500
MP2 Energy -768.86101789 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.95686 -3.58187 -0.62501
y 6.07836 -5.48798 0.59038
z 3.67654 -2.91379 0.76275
μ [Debye] 2.92138

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -768.05089861 Eh
Dispersion correction -0.01327078 Eh
Final Single Point Energy -768.87428867 Eh
Nuclear Repulsion 521.10664623 Eh
MP2 Energy -768.86101789 Eh

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