GENERAL INFO

Title: S_31_P_1_31_F_1_P_1_31_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487560
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.349800
N2 F3 1.352528
N2 S4 1.822596
S4 F5 1.594786
S4 N6 1.576068
N6 C11 1.430172
N6 C7 1.438303
C7 H12 1.081126
C7 C8 1.321175
C8 C9 1.488979
C8 H13 1.081594
C9 H15 1.095747
C9 H14 1.094502
C9 C10 1.487720
C10 H16 1.081797
C10 C11 1.324544
C11 H17 1.079108

Total SCF energy

Value Units
Total Energy -999.23655533 Eh
Nuclear Repulsion 780.89634278 Eh
Electronic Energy -1780.13289811 Eh
One Electron Energy -2911.26896709 Eh
Two Electron Energy 1131.13606898 Eh
Potential Energy -1996.74345860 Eh
Kinetic Energy 997.50690327 Eh
Virial Ratio 2.00173398
MP2 Energy -1000.36641132 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.11402 18.47666 -1.63736
y 2.84028 -2.61267 0.22761
z -1.02741 1.52841 0.50100
μ [Debye] 4.39058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.23655533 Eh
Dispersion correction -0.01268063 Eh
Final Single Point Energy -1000.37909195 Eh
Nuclear Repulsion 780.89634278 Eh
MP2 Energy -1000.36641132 Eh

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