GENERAL INFO

Title: clopyralid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377875
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 1.716246
Cl2 C10 1.727789
O3 H14 0.969777
O3 C11 1.319108
O4 C11 1.202822
N5 C10 1.302577
N5 C6 1.329545
C6 C7 1.391641
C6 C11 1.496108
C7 C8 1.391426
C8 H12 1.081238
C8 C9 1.376580
C9 H13 1.080281
C9 C10 1.389046

Solvation input

CPCM Dielectric -0.02129557Eh

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 -1356.13108831 Eh
Nuclear Repulsion 749.38322030 Eh
Electronic Energy -2105.51430861 Eh
One Electron Energy -3353.36071047 Eh
Two Electron Energy 1247.84640186 Eh
Potential Energy -2709.26396680 Eh
Kinetic Energy 1353.13287848 Eh
Virial Ratio 2.00221575
Dispersion correction -0.004889798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.70758 1.20996 0.50238
y 0.17643 0.82034 0.99678
z 0.32621 -0.02509 0.30112
μ [Debye] 2.93864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1356.13108831 Eh
Final Single Point Energy -1356.13597811
CPCM Dielectric -0.02129557 Eh
Nuclear Repulsion 749.3832203 Eh
Dispersion correction -0.004889798 Eh

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