GENERAL INFO

Title: acifluorfen_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467276
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 1.721006
F2 C23 1.340520
F3 C23 1.336336
F4 C23 1.335621
O5 C12 1.360897
O5 C11 1.366850
O6 C24 1.242529
O7 C24 1.241842
O8 N10 1.212383
O9 N10 1.211634
N10 C16 1.442460
C11 C18 1.382891
C11 C17 1.390712
C12 C15 1.387371
C12 C21 1.391945
C13 C23 1.497619
C13 C20 1.388614
C13 C19 1.388498
C14 C15 1.386793
C14 C24 1.523319
C14 C16 1.395568
C15 H25 1.083280
C16 C22 1.390702
C17 C19 1.382550
C18 C20 1.384688
C18 H26 1.081855
C19 H27 1.081603
C20 H28 1.081230
C21 H29 1.081383
C21 C22 1.377274
C22 H30 1.080094

Solvation input

CPCM Dielectric -0.14327348Eh

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 -1727.95093630 Eh
Nuclear Repulsion 2143.21854992 Eh
Electronic Energy -3871.16948622 Eh
One Electron Energy -6656.40016385 Eh
Two Electron Energy 2785.23067763 Eh
Potential Energy -3450.71681682 Eh
Kinetic Energy 1722.76588052 Eh
Virial Ratio 2.00300973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -12.36362 24.22709 11.86347
y -2.80469 1.10989 -1.69480
z 7.04968 -7.60989 -0.56020
μ [Debye] 30.49396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.9509363 Eh
Dispersion correction -0.01494926 Eh
Final Single Point Energy -1727.96588556 Eh
CPCM Dielectric -0.14327348 Eh
Nuclear Repulsion 2143.21854992 Eh

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