GENERAL INFO

Title: S_20_P_1_20_F_P_1_20_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487418
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2S
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 0

Bond distances

Atom1 Atom2 Distance
N1 S4 1.673390
N1 H10 1.010175
N1 C2 1.458402
C2 H11 1.094570
C2 H12 1.087058
C2 C3 1.518383
C3 H13 1.089791
C3 H15 1.091678
C3 H14 1.089328
S4 N7 1.697069
S4 F6 1.698082
S4 F5 1.746309
N7 C8 1.462558
N7 H16 1.010923
C8 H17 1.086872
C8 H18 1.095857
C8 C9 1.518440
C9 H20 1.091778
C9 H21 1.089807
C9 H19 1.089059

Total SCF energy

Value Units
Total Energy -865.59765167 Eh
Nuclear Repulsion 642.38414238 Eh
Electronic Energy -1507.98179405 Eh
One Electron Energy -2468.71194897 Eh
Two Electron Energy 960.73015493 Eh
Potential Energy -1727.28165299 Eh
Kinetic Energy 861.68400132 Eh
Virial Ratio 2.00454186

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.44280 -0.17501 0.26779
y 2.17109 -2.23533 -0.06424
z 12.74582 -11.85501 0.89081
μ [Debye] 2.36998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -865.59765167 Eh
Dispersion correction -0.01063228 Eh
Final Single Point Energy -865.55581124 Eh
Nuclear Repulsion 642.38414238 Eh

Report data Creative Commons License
This HTML file Creative Commons License