GENERAL INFO

Title: Flupyradifurone_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352834
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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 C19 1.735880
F2 C14 1.362282
F3 C14 1.363467
O4 C15 1.359270
O4 C11 1.412547
O5 C15 1.208243
N6 C10 1.445703
N6 C9 1.340957
N6 C8 1.447313
N7 C19 1.306893
N7 C17 1.331451
C8 H21 1.089032
C8 C12 1.508059
C8 H20 1.092764
C9 C13 1.357092
C9 C11 1.502264
C10 H22 1.091963
C10 C14 1.511658
C10 H23 1.091124
C11 H25 1.093852
C11 H24 1.091029
C12 C16 1.392982
C12 C17 1.385603
C13 H26 1.078085
C13 C15 1.438130
C14 H27 1.091125
C16 C18 1.380307
C16 H28 1.083732
C17 H29 1.083571
C18 C19 1.387443
C18 H30 1.080617

Solvation input

CPCM Dielectric -0.05086019Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1383.88236177 Eh
Nuclear Repulsion 1552.22576470 Eh
Electronic Energy -2936.10812647 Eh
One Electron Energy -4982.01954626 Eh
Two Electron Energy 2045.91141979 Eh
Potential Energy -2763.46564551 Eh
Kinetic Energy 1379.58328374 Eh
Virial Ratio 2.00311621
Dispersion correction -0.014708943 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.96658 6.98599 2.01941
y 5.93994 -1.53898 4.40096
z 0.77557 -0.40141 0.37416
μ [Debye] 12.34446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88236177 Eh
Final Single Point Energy -1383.89707071
CPCM Dielectric -0.05086019 Eh
Nuclear Repulsion 1552.2257647 Eh
Dispersion correction -0.014708943 Eh

Report data Creative Commons License
This HTML file Creative Commons License