GENERAL INFO

Title: S_29_P_1_29_F_P_1_29_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487526
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2S
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
F1 S2 1.694183
S2 F8 1.696553
S2 N9 1.696984
S2 N3 1.695753
N3 C7 1.383964
N3 C4 1.380537
C4 C5 1.358546
C4 H14 1.074632
C5 H15 1.077538
C5 C6 1.423279
C6 H16 1.077489
C6 C7 1.357849
C7 H17 1.074373
N9 C13 1.386206
N9 C10 1.382057
C10 H18 1.073747
C10 C11 1.357815
C11 H19 1.077422
C11 C12 1.422999
C12 C13 1.357303
C12 H20 1.077447
C13 H21 1.073614

Total SCF energy

Value Units
Total Energy -1015.21763280 Eh
Nuclear Repulsion 969.60189110 Eh
Electronic Energy -1984.81952390 Eh
One Electron Energy -3320.60728274 Eh
Two Electron Energy 1335.78775884 Eh
Potential Energy -2025.40895202 Eh
Kinetic Energy 1010.19131922 Eh
Virial Ratio 2.00497561

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.56787 0.56214 -0.00574
y 7.11938 -6.92320 0.19618
z 5.12858 -4.99207 0.13651
μ [Debye] 0.60766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1015.2176328 Eh
Dispersion correction -0.01405388 Eh
Final Single Point Energy -1015.18506937 Eh
Nuclear Repulsion 969.6018911 Eh

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