GENERAL INFO

Title: aminopyralid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377950
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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 C8 1.722213
Cl2 C11 1.732780
O3 H16 0.969932
O3 C12 1.321696
O4 C12 1.205046
N5 C9 1.333021
N5 C11 1.308703
N6 H14 1.004535
N6 H15 1.005174
N6 C7 1.336481
C7 C10 1.399180
C7 C8 1.416115
C8 C9 1.383870
C9 C12 1.497333
C10 C11 1.375302
C10 H13 1.081061

Solvation input

CPCM Dielectric -0.03355705Eh

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 -1411.51018889 Eh
Nuclear Repulsion 870.57934517 Eh
Electronic Energy -2282.08953405 Eh
One Electron Energy -3670.69893612 Eh
Two Electron Energy 1388.60940206 Eh
Potential Energy -2819.77802079 Eh
Kinetic Energy 1408.26783190 Eh
Virial Ratio 2.00230237
Dispersion correction -0.005851150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.43326 1.48210 0.04883
y -4.12931 1.83370 -2.29561
z -0.30200 0.05987 -0.24214
μ [Debye] 5.86865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1411.51018889 Eh
Final Single Point Energy -1411.51604004
CPCM Dielectric -0.03355705 Eh
Nuclear Repulsion 870.57934517 Eh
Dispersion correction -0.005851150 Eh

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