GENERAL INFO

Title: fluroxypyr_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377839
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 1.722995
Cl2 C12 1.720670
F3 C13 1.326123
O4 C10 1.333141
O4 C14 1.409620
O5 C15 1.323953
O5 H20 0.970051
O6 C15 1.203822
N7 C10 1.320469
N7 C13 1.305936
N8 H18 1.005095
N8 H19 1.005134
N8 C9 1.334736
C9 C12 1.410253
C9 C11 1.403530
C10 C11 1.385673
C12 C13 1.371179
C14 H17 1.091537
C14 C15 1.509198
C14 H16 1.090940

Solvation input

CPCM Dielectric -0.03182190Eh

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 -1625.32342057 Eh
Nuclear Repulsion 1251.55120407 Eh
Electronic Energy -2876.87462463 Eh
One Electron Energy -4725.59822558 Eh
Two Electron Energy 1848.72360094 Eh
Potential Energy -3246.66086173 Eh
Kinetic Energy 1621.33744117 Eh
Virial Ratio 2.00245845
Dispersion correction -0.008304262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.91389 -10.07610 -0.16221
y 2.15285 -1.49916 0.65370
z -0.24674 -0.08053 -0.32727
μ [Debye] 1.90337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.32342057 Eh
Final Single Point Energy -1625.33172483
CPCM Dielectric -0.0318219 Eh
Nuclear Repulsion 1251.55120407 Eh
Dispersion correction -0.008304262 Eh

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