GENERAL INFO

Title: SP_sm5-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337729
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H8F6NO2
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.278352
C1 C12 1.510586
C1 C6 1.506868
N2 O3 1.469702
O3 H5 0.983289
O3 H4 1.090997
H4 O9 1.338110
C6 C19 1.527311
C6 H7 1.093821
C6 H8 1.091187
O9 H10 0.965173
O9 H11 0.965085
C12 H13 1.090826
C12 C15 1.522360
C12 H14 1.093071
C15 F18 1.382081
C15 F17 1.332704
C15 F16 1.321558
C19 F22 1.341277
C19 F20 1.330481
C19 F21 1.348763

Total SCF energy

Value Units
Total Energy -999.49140270247324 Eh
Nuclear Repulsion 1067.62813342526533 Eh
Electronic Energy -2067.11952053773894 Eh
One Electron Energy -3487.25107485397803 Eh
Two Electron Energy 1420.13155431623909 Eh
Potential Energy -1995.32008371770007 Eh
Kinetic Energy 995.82868101522683 Eh
Virial Ratio 2.00367806406571
Dispersion correction -0.008770107 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.4914027 Eh
Final Single Point Energy -999.50017281
Nuclear Repulsion 1067.62813343 Eh
Dispersion correction -0.008770107 Eh

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