GENERAL INFO

Title: SP_sm5-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337739
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H13F3NO3
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 1.284372
C1 C6 1.506701
C1 C13 1.476079
N2 O3 1.463232
O3 H5 0.985986
O3 H4 1.066275
C6 H8 1.091592
C6 H7 1.093707
C6 C12 1.525741
O9 H10 0.964712
O9 H11 0.964591
C12 F23 1.336210
C12 F29 1.344684
C12 F30 1.341899
C13 C15 1.402328
C13 C14 1.408357
C14 C16 1.377598
C14 H17 1.085695
C15 C18 1.389857
C15 H19 1.086623
C16 C20 1.407695
C16 H21 1.083965
C18 C20 1.401650
C18 H22 1.082656
C20 O24 1.334140
O24 C25 1.424405
C25 H26 1.094900
C25 H28 1.094567
C25 H27 1.087974

Total SCF energy

Value Units
Total Energy -968.67269531743045 Eh
Nuclear Repulsion 1287.12718460818451 Eh
Electronic Energy -2255.79988718330196 Eh
One Electron Energy -3869.28652857811403 Eh
Two Electron Energy 1613.48664139481207 Eh
Potential Energy -1933.33265309382659 Eh
Kinetic Energy 964.65995777639614 Eh
Virial Ratio 2.00415974303555
Dispersion correction -0.012370820 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -968.67269532 Eh
Final Single Point Energy -968.68506614
Nuclear Repulsion 1287.12718461 Eh
Dispersion correction -0.012370820 Eh

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