GENERAL INFO

Title: S_4_P_1_4_F_P_1_4_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487707
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2S
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
S1 C4 1.806532
S1 F2 1.717375
S1 H10 1.335721
S1 F3 1.720742
C4 C9 1.388435
C4 C5 1.387673
C5 C6 1.386297
C5 H11 1.078104
C6 C7 1.385807
C6 H12 1.081663
C7 C8 1.385504
C7 H13 1.081777
C8 C9 1.386369
C8 H14 1.081635
C9 H15 1.078403

Total SCF energy

Value Units
Total Energy -828.78058720 Eh
Nuclear Repulsion 533.76719715 Eh
Electronic Energy -1362.54778435 Eh
One Electron Energy -2201.38541283 Eh
Two Electron Energy 838.83762847 Eh
Potential Energy -1656.27397693 Eh
Kinetic Energy 827.49338973 Eh
Virial Ratio 2.00155554
MP2 Energy -829.65636175 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.77969 -9.74523 1.03446
y 0.63900 -0.76647 -0.12747
z 0.12472 -0.04293 0.08179
μ [Debye] 2.65741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -828.7805872 Eh
Dispersion correction -0.01171206 Eh
Final Single Point Energy -829.66807381 Eh
Nuclear Repulsion 533.76719715 Eh
MP2 Energy -829.65636175 Eh

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