GENERAL INFO

Title: fluroxypyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377841
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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 C11 1.723342
Cl2 C12 1.721551
F3 C13 1.326252
O4 C10 1.330536
O4 C14 1.408101
O5 C15 1.323217
O5 H20 0.969752
O6 C15 1.201503
N7 C10 1.319442
N7 C13 1.304549
N8 H18 1.005166
N8 H19 1.005266
N8 C9 1.335963
C9 C12 1.410670
C9 C11 1.403571
C10 C11 1.386177
C12 C13 1.372017
C14 H17 1.091969
C14 C15 1.511035
C14 H16 1.091820

Solvation input

CPCM Dielectric -0.02669091Eh

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 -1625.32517415 Eh
Nuclear Repulsion 1252.79353570 Eh
Electronic Energy -2878.11870985 Eh
One Electron Energy -4727.99935342 Eh
Two Electron Energy 1849.88064357 Eh
Potential Energy -3246.67590522 Eh
Kinetic Energy 1621.35073107 Eh
Virial Ratio 2.00245132
Dispersion correction -0.008328184 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.85084 -9.98592 -0.13508
y 2.13689 -1.50409 0.63280
z -0.25701 -0.02165 -0.27866
μ [Debye] 1.79072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.32517415 Eh
Final Single Point Energy -1625.33350233
CPCM Dielectric -0.02669091 Eh
Nuclear Repulsion 1252.7935357 Eh
Dispersion correction -0.008328184 Eh

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