GENERAL INFO

Title: acifluorfen_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291927
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.721336
F2 C23 1.340723
F3 C23 1.337485
F4 C23 1.336787
O5 C11 1.362600
O5 C12 1.353149
O6 C24 1.319648
O6 H31 0.970961
O7 C24 1.203430
O8 N10 1.207770
O9 N10 1.212461
N10 C16 1.443123
C11 C17 1.389350
C11 C18 1.386614
C12 C15 1.391307
C12 C21 1.389344
C13 C23 1.496689
C13 C20 1.390203
C13 C19 1.386790
C14 C24 1.499347
C14 C16 1.393207
C14 C15 1.380403
C15 H25 1.082848
C16 C22 1.386781
C17 C19 1.383821
C18 C20 1.382763
C18 H26 1.082625
C19 H27 1.081482
C20 H28 1.081581
C21 C22 1.379970
C21 H29 1.081352
C22 H30 1.080302

Solvation input

CPCM Dielectric -0.04141410Eh

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 -1728.40548973 Eh
Nuclear Repulsion 2133.62931345 Eh
Electronic Energy -3862.03480319 Eh
One Electron Energy -6615.74696880 Eh
Two Electron Energy 2753.71216561 Eh
Potential Energy -3451.56497132 Eh
Kinetic Energy 1723.15948159 Eh
Virial Ratio 2.00304441
Dispersion correction -0.014708879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.72742 -22.48179 -1.75438
y 2.51599 -2.10557 0.41042
z 5.69647 -4.52462 1.17184
μ [Debye] 5.46309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.40548973 Eh
CPCM Dielectric -0.0414141 Eh
Nuclear Repulsion 2133.62931345 Eh
Dispersion correction -0.014708879 Eh

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