GENERAL INFO

Title: S_23_P_1_23_F_P_1_23_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487455
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2S
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
N1 H13 1.008850
N1 H12 1.008887
N1 S2 1.664246
S2 N5 1.706527
S2 F4 1.726278
S2 F3 1.696451
N5 C6 1.417819
N5 H14 1.009952
C6 C11 1.389878
C6 C7 1.389626
C7 C8 1.383915
C7 H15 1.081027
C8 C9 1.388212
C8 H16 1.081904
C9 H17 1.081773
C9 C10 1.386035
C10 H18 1.081886
C10 C11 1.386994
C11 H19 1.083565

Total SCF energy

Value Units
Total Energy -939.21135902 Eh
Nuclear Repulsion 751.95877439 Eh
Electronic Energy -1691.17013341 Eh
One Electron Energy -2786.17099047 Eh
Two Electron Energy 1095.00085706 Eh
Potential Energy -1876.77314845 Eh
Kinetic Energy 937.56178944 Eh
Virial Ratio 2.00175942
MP2 Energy -940.3092016 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81889 9.27067 -0.54822
y 4.24350 -3.58603 0.65747
z 1.19459 -0.92982 0.26477
μ [Debye] 2.27758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -939.21135902 Eh
Dispersion correction -0.01432828 Eh
Final Single Point Energy -940.32352988 Eh
Nuclear Repulsion 751.95877439 Eh
MP2 Energy -940.3092016 Eh

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