GENERAL INFO

Title: S_16_P_1_16_F_P_1_16_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487359
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2S
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
C1 H12 1.090036
C1 H10 1.085895
C1 N2 1.454105
C1 H11 1.095779
N2 S4 1.690426
N2 C3 1.450177
C3 H13 1.092895
C3 H14 1.085921
C3 H15 1.090658
S4 N7 1.691713
S4 F5 1.731773
S4 F6 1.731050
N7 C9 1.453816
N7 C8 1.450899
C8 H16 1.085900
C8 H18 1.090369
C8 H17 1.092857
C9 H21 1.089835
C9 H20 1.095660
C9 H19 1.086039

Total SCF energy

Value Units
Total Energy -865.54008732 Eh
Nuclear Repulsion 680.75504192 Eh
Electronic Energy -1546.29512923 Eh
One Electron Energy -2545.57283345 Eh
Two Electron Energy 999.27770422 Eh
Potential Energy -1729.65121494 Eh
Kinetic Energy 864.11112762 Eh
Virial Ratio 2.00165368
MP2 Energy -866.51916696 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.35239 0.31438 -0.03802
y -5.04004 4.59579 -0.44425
z 6.82608 -6.23145 0.59463
μ [Debye] 1.88914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -865.54008732 Eh
Dispersion correction -0.01335957 Eh
Final Single Point Energy -866.53252652 Eh
Nuclear Repulsion 680.75504192 Eh
MP2 Energy -866.51916696 Eh

Report data Creative Commons License
This HTML file Creative Commons License