GENERAL INFO

Title: florpyrauxifen_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377847
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 1.723337
Cl2 C20 1.721471
F3 C12 1.334516
F4 C13 1.337798
O5 C16 1.351547
O5 C22 1.428339
O6 H30 0.970885
O6 C21 1.317532
O7 C21 1.204720
N8 C11 1.330951
N8 C17 1.322131
N9 H26 1.005201
N9 H25 1.005391
N9 C15 1.341117
C10 C14 1.393266
C10 C12 1.384929
C10 C11 1.475533
C11 C13 1.376281
C12 C16 1.389430
C13 C15 1.398364
C14 C19 1.382107
C14 H23 1.080961
C15 C18 1.404003
C16 C20 1.390198
C17 C21 1.498323
C17 C18 1.385575
C19 H24 1.080616
C19 C20 1.386495
C22 H29 1.091670
C22 H28 1.091416
C22 H27 1.087428

Solvation input

CPCM Dielectric -0.03837799Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -1955.60818963 Eh
Nuclear Repulsion 2071.36964338 Eh
Electronic Energy -4026.97783300 Eh
One Electron Energy -6809.31237497 Eh
Two Electron Energy 2782.33454197 Eh
Potential Energy -3905.97537620 Eh
Kinetic Energy 1950.36718657 Eh
Virial Ratio 2.00268719
Dispersion correction -0.014181353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.42644 5.88038 1.45394
y 0.96693 -2.54548 -1.57856
z -5.10216 4.55403 -0.54814
μ [Debye] 5.63009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.60818963 Eh
Final Single Point Energy -1955.62237098
CPCM Dielectric -0.03837799 Eh
Nuclear Repulsion 2071.36964338 Eh
Dispersion correction -0.014181353 Eh

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