GENERAL INFO

Title: Flupyradifurone_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352840
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 1.734563
F2 C14 1.362557
F3 C14 1.361010
O4 C15 1.359555
O4 C11 1.411304
O5 C15 1.208428
N6 C10 1.445957
N6 C9 1.342499
N6 C8 1.449746
N7 C17 1.327602
N7 C19 1.309734
C8 H20 1.091167
C8 C12 1.508892
C8 H21 1.091541
C9 C13 1.356783
C9 C11 1.504009
C10 C14 1.514200
C10 H23 1.091876
C10 H22 1.091403
C11 H25 1.092954
C11 H24 1.093727
C12 C17 1.388063
C12 C16 1.391040
C13 H26 1.077597
C13 C15 1.438227
C14 H27 1.089789
C16 H28 1.083004
C16 C18 1.383006
C17 H29 1.085555
C18 H30 1.080790
C18 C19 1.385272

Solvation input

CPCM Dielectric -0.05075086Eh

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 -1383.88126179 Eh
Nuclear Repulsion 1561.63337955 Eh
Electronic Energy -2945.51464134 Eh
One Electron Energy -4999.93018249 Eh
Two Electron Energy 2054.41554115 Eh
Potential Energy -2763.45656350 Eh
Kinetic Energy 1379.57530171 Eh
Virial Ratio 2.00312122
Dispersion correction -0.015246281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.59414 11.55945 1.96531
y -0.22503 1.70695 1.48192
z -11.99753 9.58600 -2.41153
μ [Debye] 8.75870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88126179 Eh
Final Single Point Energy -1383.89650807
CPCM Dielectric -0.05075086 Eh
Nuclear Repulsion 1561.63337955 Eh
Dispersion correction -0.015246281 Eh

Report data Creative Commons License
This HTML file Creative Commons License