GENERAL INFO

Title: triclopyr_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377717
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 1.715138
Cl2 C12 1.714546
Cl3 C13 1.717986
O4 C8 1.326867
O4 C10 1.411872
O5 C14 1.318892
O5 H18 0.970060
O6 C14 1.204019
N7 C13 1.313540
N7 C8 1.310775
C8 C9 1.399483
C9 C11 1.375208
C10 H16 1.091449
C10 C14 1.510566
C10 H15 1.091478
C11 H17 1.081475
C11 C12 1.390459
C12 C13 1.384155

Solvation input

CPCM Dielectric -0.02147680Eh

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 -1930.29304999 Eh
Nuclear Repulsion 1216.11104992 Eh
Electronic Energy -3146.40409991 Eh
One Electron Energy -5075.19360440 Eh
Two Electron Energy 1928.78950450 Eh
Potential Energy -3856.48184273 Eh
Kinetic Energy 1926.18879274 Eh
Virial Ratio 2.00213077
Dispersion correction -0.008095870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.83691 12.88492 0.04802
y 0.99908 -2.07740 -1.07832
z -0.01339 0.35909 0.34570
μ [Debye] 2.88086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1930.29304999 Eh
Final Single Point Energy -1930.30114586
CPCM Dielectric -0.0214768 Eh
Nuclear Repulsion 1216.11104992 Eh
Dispersion correction -0.008095870 Eh

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