GENERAL INFO

Title: S_19_P_1_19_F_P_1_19_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487395
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2S
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 H8 1.008199
N1 H9 1.008176
N1 S2 1.675556
S2 N5 1.679956
S2 F4 1.722914
S2 F3 1.707667
N5 H10 1.009777
N5 C6 1.459598
C6 C7 1.518124
C6 H12 1.095866
C6 H11 1.086591
C7 H14 1.089058
C7 H13 1.089726
C7 H15 1.091759

Total SCF energy

Value Units
Total Energy -787.21604869 Eh
Nuclear Repulsion 452.50704017 Eh
Electronic Energy -1239.72308886 Eh
One Electron Energy -1985.52796916 Eh
Two Electron Energy 745.80488030 Eh
Potential Energy -1573.17185011 Eh
Kinetic Energy 785.95580142 Eh
Virial Ratio 2.00160346
MP2 Energy -788.00728173 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.87205 10.68772 -0.18433
y 3.30696 -3.22414 0.08283
z -1.88846 1.87864 -0.00983
μ [Debye] 0.51426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.21604869 Eh
Dispersion correction -0.00782098 Eh
Final Single Point Energy -788.01510271 Eh
Nuclear Repulsion 452.50704017 Eh
MP2 Energy -788.00728173 Eh

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