GENERAL INFO

Title: S_19_P_1_19_F_P_1_19_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487394
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2S
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 H8 1.008197
N1 H9 1.008177
N1 S2 1.675556
S2 N5 1.679955
S2 F4 1.722913
S2 F3 1.707666
N5 H10 1.009776
N5 C6 1.459598
C6 C7 1.518124
C6 H12 1.095866
C6 H11 1.086591
C7 H14 1.089057
C7 H13 1.089725
C7 H15 1.091759

Total SCF energy

Value Units
Total Energy -787.13816556 Eh
Nuclear Repulsion 453.12416861 Eh
Electronic Energy -1240.26233418 Eh
One Electron Energy -1986.81370076 Eh
Two Electron Energy 746.55136658 Eh
Potential Energy -1571.03593785 Eh
Kinetic Energy 783.89777229 Eh
Virial Ratio 2.00413369

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.87205 10.79402 -0.07803
y 3.30696 -3.32093 -0.01397
z -1.88846 1.89279 0.00432
μ [Debye] 0.20180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.13816556 Eh
Dispersion correction -0.00683839 Eh
Final Single Point Energy -787.10471872 Eh
Nuclear Repulsion 453.12416861 Eh

Report data Creative Commons License
This HTML file Creative Commons License