GENERAL INFO

Title: quinclorac_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377724
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H5Cl2NO2
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 C10 1.725630
Cl2 C13 1.721957
O3 C15 1.319517
O3 H20 0.971072
O4 C15 1.204129
N5 C14 1.302747
N5 C7 1.351654
C6 C9 1.411036
C6 C11 1.409328
C6 C7 1.411856
C7 C8 1.414407
C8 C10 1.368479
C8 C15 1.492862
C9 C12 1.364824
C9 H16 1.081805
C10 C12 1.407830
C11 C13 1.362641
C11 H17 1.082033
C12 H18 1.080751
C13 C14 1.410853
C14 H19 1.083771

Solvation input

CPCM Dielectric -0.02861870Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1509.77684067 Eh
Nuclear Repulsion 1128.39294760 Eh
Electronic Energy -2638.16978827 Eh
One Electron Energy -4314.88251182 Eh
Two Electron Energy 1676.71272355 Eh
Potential Energy -3015.87331517 Eh
Kinetic Energy 1506.09647450 Eh
Virial Ratio 2.00244365
Dispersion correction -0.008688059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.32363 -0.72017 -1.04381
y 1.85605 -0.44812 1.40793
z -1.03820 0.09845 -0.93975
μ [Debye] 5.05488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1509.77684067 Eh
Final Single Point Energy -1509.78552873
CPCM Dielectric -0.0286187 Eh
Nuclear Repulsion 1128.3929476 Eh
Dispersion correction -0.008688059 Eh

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