GENERAL INFO

Title: triclopyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377718
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 1.715254
Cl2 C12 1.714637
Cl3 C13 1.718475
O4 C8 1.327229
O4 C10 1.409303
O5 C14 1.322253
O5 H18 0.969803
O6 C14 1.201433
N7 C13 1.312938
N7 C8 1.310834
C8 C9 1.399463
C9 C11 1.375381
C10 H16 1.091673
C10 C14 1.511028
C10 H15 1.092030
C11 H17 1.081483
C11 C12 1.390371
C12 C13 1.384175

Solvation input

CPCM Dielectric -0.02137642Eh

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 -1930.29407606 Eh
Nuclear Repulsion 1214.62329506 Eh
Electronic Energy -3144.91737112 Eh
One Electron Energy -5072.80650158 Eh
Two Electron Energy 1927.88913046 Eh
Potential Energy -3856.48304253 Eh
Kinetic Energy 1926.18896647 Eh
Virial Ratio 2.00213121
Dispersion correction -0.007979694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.69346 12.91789 -0.77557
y 2.47177 -2.26830 0.20347
z -1.10368 0.44495 -0.65873
μ [Debye] 2.63764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1930.29407606 Eh
Final Single Point Energy -1930.30205575
CPCM Dielectric -0.02137642 Eh
Nuclear Repulsion 1214.62329506 Eh
Dispersion correction -0.007979694 Eh

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