GENERAL INFO

Title: propachlor_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366276
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 1.796766
O2 C8 1.220980
N3 C8 1.350437
N3 C4 1.474238
N3 C5 1.426264
C4 H15 1.087247
C4 C6 1.520566
C4 C7 1.521722
C5 C10 1.389692
C5 C9 1.388971
C6 H18 1.090522
C6 H17 1.090163
C6 H16 1.090350
C7 H20 1.090879
C7 H19 1.090783
C7 H21 1.090598
C8 C11 1.516611
C9 C12 1.388162
C9 H22 1.082252
C10 C13 1.387011
C10 H23 1.082636
C11 H25 1.088434
C11 H24 1.086570
C12 C14 1.387426
C12 H26 1.082283
C13 C14 1.388522
C13 H27 1.082334
C14 H28 1.082347

Solvation input

CPCM Dielectric -0.02510342Eh

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 -1017.86789418 Eh
Nuclear Repulsion 1010.18925820 Eh
Electronic Energy -2028.05715238 Eh
One Electron Energy -3397.60041835 Eh
Two Electron Energy 1369.54326597 Eh
Potential Energy -2032.52398289 Eh
Kinetic Energy 1014.65608871 Eh
Virial Ratio 2.00316541
Dispersion correction -0.013590484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.71310 7.02754 0.31443
y -15.34148 13.30083 -2.04065
z -1.89061 1.30444 -0.58616
μ [Debye] 5.45553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86789418 Eh
Final Single Point Energy -1017.88148466
CPCM Dielectric -0.02510342 Eh
Nuclear Repulsion 1010.1892582 Eh
Dispersion correction -0.013590484 Eh

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