GENERAL INFO

Title: clopyralid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377874
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl2NO2
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 C7 1.716189
Cl2 C10 1.727079
O3 H14 0.970023
O3 C11 1.320521
O4 C11 1.204658
N5 C10 1.303479
N5 C6 1.330854
C6 C7 1.391052
C6 C11 1.494639
C7 C8 1.391160
C8 H12 1.080950
C8 C9 1.376033
C9 H13 1.079968
C9 C10 1.388490

Solvation input

CPCM Dielectric -0.02547067Eh

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 -1356.12907566 Eh
Nuclear Repulsion 749.41976438 Eh
Electronic Energy -2105.54884003 Eh
One Electron Energy -3353.45811533 Eh
Two Electron Energy 1247.90927529 Eh
Potential Energy -2709.25381626 Eh
Kinetic Energy 1353.12474061 Eh
Virial Ratio 2.00222029
Dispersion correction -0.004883014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.72837 1.27221 0.54384
y 0.16649 0.89592 1.06241
z 0.32133 -0.00054 0.32079
μ [Debye] 3.14134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1356.12907566 Eh
Final Single Point Energy -1356.13395867
CPCM Dielectric -0.02547067 Eh
Nuclear Repulsion 749.41976438 Eh
Dispersion correction -0.004883014 Eh

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