GENERAL INFO

Title: S_23_P_1_23_F_1_P_1_23_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487452
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2S
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
N1 H11 1.012590
N1 H12 1.017052
N1 S2 1.597824
S2 N4 1.597312
S2 F3 1.610275
N4 C5 1.437917
N4 H13 1.014613
C5 C10 1.388873
C5 C6 1.389450
C6 C7 1.386263
C6 H14 1.082361
C7 C8 1.387948
C7 H15 1.081100
C8 C9 1.388217
C8 H16 1.081384
C9 H17 1.081001
C9 C10 1.385832
C10 H18 1.082027

Total SCF energy

Value Units
Total Energy -839.29425508 Eh
Nuclear Repulsion 630.39229576 Eh
Electronic Energy -1469.68655084 Eh
One Electron Energy -2388.19340721 Eh
Two Electron Energy 918.50685637 Eh
Potential Energy -1677.05494371 Eh
Kinetic Energy 837.76068863 Eh
Virial Ratio 2.00183055
MP2 Energy -840.23513214 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.99901 9.21716 1.21814
y -5.41204 4.84725 -0.56479
z 1.86391 -2.03433 -0.17042
μ [Debye] 3.44027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.29425508 Eh
Dispersion correction -0.01397247 Eh
Final Single Point Energy -840.24910462 Eh
Nuclear Repulsion 630.39229576 Eh
MP2 Energy -840.23513214 Eh

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