GENERAL INFO

Title: quinclorac_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377726
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 1.721538
Cl2 C13 1.719555
O3 C15 1.327712
O3 H20 0.967115
O4 C15 1.195030
N5 C7 1.349292
N5 C14 1.299100
C6 C9 1.410859
C6 C11 1.409181
C6 C7 1.413294
C7 C8 1.413863
C8 C10 1.367148
C8 C15 1.496042
C9 C12 1.364071
C9 H16 1.082480
C10 C12 1.409507
C11 C13 1.363264
C11 H17 1.082438
C12 H18 1.080840
C13 C14 1.413435
C14 H19 1.084604

Total SCF energy

Value Units
Total Energy -1509.76138279 Eh
Nuclear Repulsion 1128.32556076 Eh
Electronic Energy -2638.08694355 Eh
One Electron Energy -4314.30754974 Eh
Two Electron Energy 1676.22060619 Eh
Potential Energy -3015.89572397 Eh
Kinetic Energy 1506.13434117 Eh
Virial Ratio 2.00240818
Dispersion correction -0.008723332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.27019 -0.34472 -0.61490
y 1.87676 -0.99148 0.88528
z -1.06146 0.44265 -0.61881
μ [Debye] 3.15914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1509.76138279 Eh
Final Single Point Energy -1509.77010612
Nuclear Repulsion 1128.32556076 Eh
Dispersion correction -0.008723332 Eh

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