GENERAL INFO

Title: S_31_P_1_31_O_P_1_31_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487565
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OS
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 N2 1.371966
N2 F3 1.376728
N2 S4 1.851651
S4 N5 1.663179
S4 O11 1.460396
N5 C6 1.401032
N5 C10 1.402994
C6 H12 1.081703
C6 C7 1.326298
C7 C8 1.499066
C7 H13 1.081292
C8 H14 1.095899
C8 H15 1.096615
C8 C9 1.499210
C9 H16 1.081477
C9 C10 1.326804
C10 H17 1.079991

Total SCF energy

Value Units
Total Energy -974.88790633 Eh
Nuclear Repulsion 766.12496706 Eh
Electronic Energy -1741.01287338 Eh
One Electron Energy -2863.61026805 Eh
Two Electron Energy 1122.59739467 Eh
Potential Energy -1945.43217286 Eh
Kinetic Energy 970.54426653 Eh
Virial Ratio 2.00447547

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15043 16.98970 -1.16073
y -0.30550 -0.40714 -0.71263
z -0.81105 0.51871 -0.29235
μ [Debye] 3.54087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -974.88790633 Eh
Dispersion correction -0.01043874 Eh
Final Single Point Energy -974.86269996 Eh
Nuclear Repulsion 766.12496706 Eh

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