GENERAL INFO

Title: triclopyr_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377715
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H4Cl3NO3
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 C9 1.714792
Cl2 C12 1.714048
Cl3 C13 1.717587
O4 C8 1.329212
O4 C10 1.412383
O5 C14 1.319014
O5 H18 0.970342
O6 C14 1.206764
N7 C13 1.314673
N7 C8 1.311379
C8 C9 1.399122
C9 C11 1.374843
C10 H16 1.091028
C10 C14 1.509348
C10 H15 1.090739
C11 H17 1.081246
C11 C12 1.390054
C12 C13 1.383490

Solvation input

CPCM Dielectric -0.02586797Eh

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 -1930.28869566 Eh
Nuclear Repulsion 1215.25387733 Eh
Electronic Energy -3145.54257299 Eh
One Electron Energy -5073.48888813 Eh
Two Electron Energy 1927.94631513 Eh
Potential Energy -3856.46392653 Eh
Kinetic Energy 1926.17523087 Eh
Virial Ratio 2.00213556
Dispersion correction -0.008071130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.91054 12.97562 0.06508
y 0.99223 -2.15060 -1.15837
z 0.02696 0.34562 0.37258
μ [Debye] 3.09733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1930.28869566 Eh
Final Single Point Energy -1930.29676679
CPCM Dielectric -0.02586797 Eh
Nuclear Repulsion 1215.25387733 Eh
Dispersion correction -0.008071130 Eh

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