GENERAL INFO

Title: S_29_P_1_29_F_P_1_29_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487527
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2S
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 1.694184
S2 F8 1.696552
S2 N9 1.696984
S2 N3 1.695753
N3 C7 1.383964
N3 C4 1.380537
C4 C5 1.358545
C4 H14 1.074632
C5 H15 1.077538
C5 C6 1.423280
C6 H16 1.077489
C6 C7 1.357849
C7 H17 1.074373
N9 C13 1.386206
N9 C10 1.382057
C10 H18 1.073747
C10 C11 1.357815
C11 H19 1.077422
C11 C12 1.422999
C12 C13 1.357303
C12 H20 1.077447
C13 H21 1.073614

Total SCF energy

Value Units
Total Energy -1015.13874324 Eh
Nuclear Repulsion 969.72830671 Eh
Electronic Energy -1984.86704995 Eh
One Electron Energy -3321.07761858 Eh
Two Electron Energy 1336.21056863 Eh
Potential Energy -2028.45301954 Eh
Kinetic Energy 1013.31427630 Eh
Virial Ratio 2.00180049
MP2 Energy -1016.39853984 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.56787 0.56255 -0.00533
y 7.11938 -6.84122 0.27816
z 5.12858 -4.93213 0.19645
μ [Debye] 0.86568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1015.13874324 Eh
Dispersion correction -0.01754362 Eh
Final Single Point Energy -1016.41608346 Eh
Nuclear Repulsion 969.72830671 Eh
MP2 Energy -1016.39853984 Eh

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