Title: acifluorfen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467272
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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
Cl1 C17 1.721748
F2 C23 1.341376
F3 C23 1.337100
F4 C23 1.336999
O5 C11 1.358365
O5 C12 1.360129
O6 C24 1.239035
O7 C24 1.238530
O8 N10 1.212526
O9 N10 1.209230
N10 C16 1.444379
C11 C18 1.385463
C11 C17 1.393155
C12 C15 1.384725
C12 C21 1.391998
C13 C23 1.496615
C13 C20 1.388674
C13 C19 1.387757
C14 C16 1.395302
C14 C24 1.529412
C14 C15 1.387914
C15 H25 1.083530
C16 C22 1.392159
C17 C19 1.383701
C18 C20 1.382954
C18 H26 1.082173
C19 H27 1.082052
C20 H28 1.081357
C21 H29 1.082104
C21 C22 1.377167
C22 H30 1.080458

Solvation input

CPCM Dielectric -0.12003512Eh

Parameters:

Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1727.94426454 Eh
Nuclear Repulsion 2143.69001391 Eh
Electronic Energy -3871.63427845 Eh
One Electron Energy -6657.49036056 Eh
Two Electron Energy 2785.85608211 Eh
Potential Energy -3450.71498196 Eh
Kinetic Energy 1722.77071742 Eh
Virial Ratio 2.00300304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -12.43065 23.70536 11.27471
y -3.07322 1.15427 -1.91895
z 7.19407 -7.73730 -0.54324
μ [Debye] 29.10293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.94426454 Eh
Dispersion correction -0.01491005 Eh
Final Single Point Energy -1727.95917459 Eh
CPCM Dielectric -0.12003512 Eh
Nuclear Repulsion 2143.69001391 Eh

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