GENERAL INFO

Title: florpyrauxifen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377852
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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 0

Bond distances

Atom1 Atom2 Distance
Cl1 C18 1.724082
Cl2 C20 1.722327
F3 C12 1.334421
F4 C13 1.337641
O5 C16 1.347852
O5 C22 1.427089
O6 H30 0.970601
O6 C21 1.317913
O7 C21 1.202004
N8 C11 1.329689
N8 C17 1.320688
N9 H26 1.005464
N9 H25 1.005538
N9 C15 1.342347
C10 C14 1.393194
C10 C12 1.384619
C10 C11 1.475803
C11 C13 1.376477
C12 C16 1.389282
C13 C15 1.398600
C14 C19 1.382110
C14 H23 1.081618
C15 C18 1.404062
C16 C20 1.390211
C17 C21 1.499587
C17 C18 1.386171
C19 H24 1.080946
C19 C20 1.386793
C22 H29 1.092222
C22 H28 1.092151
C22 H27 1.088144

Solvation input

CPCM Dielectric -0.03216694Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1955.61226712 Eh
Nuclear Repulsion 2071.67847009 Eh
Electronic Energy -4027.29073721 Eh
One Electron Energy -6809.85867462 Eh
Two Electron Energy 2782.56793740 Eh
Potential Energy -3905.99358402 Eh
Kinetic Energy 1950.38131689 Eh
Virial Ratio 2.00268201
Dispersion correction -0.014184621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.37408 5.76067 1.38659
y 1.04602 -2.52617 -1.48015
z -5.23449 4.67266 -0.56183
μ [Debye] 5.34935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.61226712 Eh
Final Single Point Energy -1955.62645175
CPCM Dielectric -0.03216694 Eh
Nuclear Repulsion 2071.67847009 Eh
Dispersion correction -0.014184621 Eh

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