GENERAL INFO

Title: florpyrauxifen_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377846
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 1.721226
Cl2 C20 1.721277
F3 C12 1.337420
F4 C13 1.337180
O5 C16 1.344519
O5 C22 1.429369
O6 H30 0.969673
O6 C21 1.322517
O7 C21 1.205522
N8 C11 1.326023
N8 C17 1.325363
N9 H26 1.005217
N9 H25 1.005515
N9 C15 1.342747
C10 C14 1.391002
C10 C12 1.383665
C10 C11 1.476969
C11 C13 1.375576
C12 C16 1.390839
C13 C15 1.395828
C14 C19 1.382798
C14 H23 1.080893
C15 C18 1.406751
C16 C20 1.393019
C17 C21 1.495623
C17 C18 1.390596
C19 H24 1.080720
C19 C20 1.385948
C22 H28 1.090850
C22 H29 1.090066
C22 H27 1.088122

Solvation input

CPCM Dielectric -0.03647687Eh

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 -1955.60684279 Eh
Nuclear Repulsion 2075.47279055 Eh
Electronic Energy -4031.07963333 Eh
One Electron Energy -6817.52981913 Eh
Two Electron Energy 2786.45018580 Eh
Potential Energy -3905.97585382 Eh
Kinetic Energy 1950.36901103 Eh
Virial Ratio 2.00268556
Dispersion correction -0.014006434 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.95246 5.10718 0.15472
y -3.12040 1.23846 -1.88194
z 0.14649 0.45648 0.60296
μ [Debye] 5.03841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.60684279 Eh
Final Single Point Energy -1955.62084922
CPCM Dielectric -0.03647687 Eh
Nuclear Repulsion 2075.47279055 Eh
Dispersion correction -0.014006434 Eh

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