GENERAL INFO

Title: S_20_P_1_20_F_1_P_1_20_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487415
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 S4 1.596313
N1 C2 1.480137
N1 H9 1.015129
C2 H10 1.091577
C2 H11 1.088973
C2 C3 1.514923
C3 H14 1.088845
C3 H13 1.088719
C3 H12 1.090101
S4 N6 1.591707
S4 F5 1.620236
N6 H15 1.014122
N6 C7 1.478752
C7 H17 1.089268
C7 C8 1.514384
C7 H16 1.090403
C8 H18 1.090005
C8 H20 1.088365
C8 H19 1.089025

Total SCF energy

Value Units
Total Energy -765.69062698 Eh
Nuclear Repulsion 522.22444301 Eh
Electronic Energy -1287.91506999 Eh
One Electron Energy -2073.72654708 Eh
Two Electron Energy 785.81147709 Eh
Potential Energy -1528.02503749 Eh
Kinetic Energy 762.33441051 Eh
Virial Ratio 2.00440255

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.24245 0.10124 0.34369
y 2.87867 -3.48031 -0.60164
z -7.21018 6.58630 -0.62388
μ [Debye] 2.36990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.69062698 Eh
Dispersion correction -0.00997813 Eh
Final Single Point Energy -765.66422416 Eh
Nuclear Repulsion 522.22444301 Eh

Report data Creative Commons License
This HTML file Creative Commons License