GENERAL INFO

Title: quinclorac_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377725
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 1.725666
Cl2 C13 1.722442
O3 C15 1.319186
O3 H20 0.971142
O4 C15 1.202351
N5 C14 1.301601
N5 C7 1.350394
C6 C9 1.411248
C6 C11 1.409524
C6 C7 1.411608
C7 C8 1.414999
C8 C10 1.367920
C8 C15 1.493469
C9 C12 1.364874
C9 H16 1.082118
C10 C12 1.408748
C11 C13 1.362960
C11 H17 1.082297
C12 H18 1.080979
C13 C14 1.412052
C14 H19 1.084382

Solvation input

CPCM Dielectric -0.02377550Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1509.78086730 Eh
Nuclear Repulsion 1128.43297938 Eh
Electronic Energy -2638.21384668 Eh
One Electron Energy -4314.91259810 Eh
Two Electron Energy 1676.69875142 Eh
Potential Energy -3015.87993957 Eh
Kinetic Energy 1506.09907227 Eh
Virial Ratio 2.00244459
Dispersion correction -0.008699146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.35866 -0.63269 -0.99135
y 1.84898 -0.53872 1.31026
z -1.05320 0.17005 -0.88315
μ [Debye] 4.74132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1509.7808673 Eh
Final Single Point Energy -1509.78956644
CPCM Dielectric -0.0237755 Eh
Nuclear Repulsion 1128.43297938 Eh
Dispersion correction -0.008699146 Eh

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