GENERAL INFO

Title: S_31_R_1_31_R_1_31_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487568
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2S
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.343290
N2 S4 1.768077
N2 F3 1.343747
S4 N5 1.714742
N5 C6 1.360375
N5 C10 1.368829
C6 H11 1.080537
C6 C7 1.373691
C7 C8 1.444977
C7 H12 1.085244
C8 C9 1.447681
C8 H14 1.116233
C8 H13 1.116513
C9 H15 1.084833
C9 C10 1.366133
C10 H16 1.084604

Total SCF energy

Value Units
Total Energy -899.07265244 Eh
Nuclear Repulsion 631.75152848 Eh
Electronic Energy -1530.82418092 Eh
One Electron Energy -2460.70220831 Eh
Two Electron Energy 929.87802739 Eh
Potential Energy -1794.46509960 Eh
Kinetic Energy 895.39244716 Eh
Virial Ratio 2.00411016

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -19.41941 14.11926 -5.30015
y 0.61998 -0.18353 0.43645
z -1.90044 1.43484 -0.46560
μ [Debye] 13.56922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -899.07265244 Eh
Dispersion correction -0.00923127 Eh
Final Single Point Energy -899.04984525 Eh
Nuclear Repulsion 631.75152848 Eh

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