GENERAL INFO

Title: propachlor_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366279
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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 C11 1.791837
O2 C8 1.221059
N3 C8 1.351277
N3 C4 1.474109
N3 C5 1.424047
C4 C7 1.521583
C4 H15 1.088329
C4 C6 1.521416
C5 C10 1.390818
C5 C9 1.389735
C6 H16 1.090638
C6 H17 1.090803
C6 H18 1.090943
C7 H20 1.090859
C7 H19 1.090580
C7 H21 1.091051
C8 C11 1.518983
C9 C12 1.387866
C9 H22 1.081563
C10 C13 1.386817
C10 H23 1.082909
C11 H25 1.087149
C11 H24 1.086644
C12 C14 1.387598
C12 H26 1.082365
C13 C14 1.388640
C13 H27 1.082272
C14 H28 1.082295

Solvation input

CPCM Dielectric -0.02079271Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1017.86933473 Eh
Nuclear Repulsion 1021.97284891 Eh
Electronic Energy -2039.84218364 Eh
One Electron Energy -3420.94731773 Eh
Two Electron Energy 1381.10513409 Eh
Potential Energy -2032.53169897 Eh
Kinetic Energy 1014.66236424 Eh
Virial Ratio 2.00316063
Dispersion correction -0.014044332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.91208 2.88237 -2.02971
y -18.02595 17.10441 -0.92154
z 0.49404 -0.08714 0.40691
μ [Debye] 5.75959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86933473 Eh
Final Single Point Energy -1017.88337906
CPCM Dielectric -0.02079271 Eh
Nuclear Repulsion 1021.97284891 Eh
Dispersion correction -0.014044332 Eh

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