Title: acifluorfen_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467278
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 1.721353
F2 C23 1.341102
F3 C23 1.336322
F4 C23 1.336812
O5 C11 1.359723
O5 C12 1.360056
O6 C24 1.242383
O7 C24 1.241465
O8 N10 1.212402
O9 N10 1.211614
N10 C16 1.443504
C11 C17 1.389743
C11 C18 1.386728
C12 C15 1.385618
C12 C21 1.392554
C13 C19 1.386998
C13 C20 1.389322
C13 C23 1.495553
C14 C15 1.387741
C14 C24 1.523158
C14 C16 1.394472
C15 H25 1.083221
C16 C22 1.392028
C17 C19 1.383696
C18 C20 1.382029
C18 H26 1.082162
C19 H27 1.081373
C20 H28 1.081185
C21 H29 1.081308
C21 C22 1.376993
C22 H30 1.080079

Solvation input

CPCM Dielectric -0.13989881Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1727.95064854 Eh
Nuclear Repulsion 2112.85349700 Eh
Electronic Energy -3840.80414554 Eh
One Electron Energy -6595.26468142 Eh
Two Electron Energy 2754.46053588 Eh
Potential Energy -3450.72098599 Eh
Kinetic Energy 1722.77033745 Eh
Virial Ratio 2.00300697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -15.23035 26.35001 11.11966
y -4.89222 5.10711 0.21489
z 0.74750 -3.98364 -3.23614
μ [Debye] 29.44162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.95064854 Eh
Dispersion correction -0.01434692 Eh
Final Single Point Energy -1727.96499546 Eh
CPCM Dielectric -0.13989881 Eh
Nuclear Repulsion 2112.853497 Eh

Report data Creative Commons License
This HTML file Creative Commons License