GENERAL INFO

Title: mecoprop_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377741
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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 C13 1.735186
O2 C5 1.405447
O2 C6 1.352794
O3 C14 1.324410
O3 H25 0.969960
O4 C14 1.201739
C5 C9 1.520580
C5 C14 1.521641
C5 H15 1.095565
C6 C8 1.388638
C6 C7 1.402483
C7 C10 1.386316
C7 C11 1.498215
C8 C12 1.389124
C8 H19 1.081839
C9 H16 1.090055
C9 H18 1.088696
C9 H17 1.089374
C10 H20 1.082793
C10 C13 1.388212
C11 H21 1.091375
C11 H23 1.088853
C11 H22 1.091867
C12 H24 1.081124
C12 C13 1.379654

Solvation input

CPCM Dielectric -0.02433161Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1073.67045051 Eh
Nuclear Repulsion 982.01772463 Eh
Electronic Energy -2055.68817514 Eh
One Electron Energy -3421.22009047 Eh
Two Electron Energy 1365.53191533 Eh
Potential Energy -2144.05279533 Eh
Kinetic Energy 1070.38234482 Eh
Virial Ratio 2.00307190
Dispersion correction -0.010461179 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.94636 -16.09883 1.84753
y 8.56780 -8.86486 -0.29706
z -2.13206 1.19121 -0.94085
μ [Debye] 5.32373

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.67045051 Eh
Final Single Point Energy -1073.68091169
CPCM Dielectric -0.02433161 Eh
Nuclear Repulsion 982.01772463 Eh
Dispersion correction -0.010461179 Eh

Report data Creative Commons License
This HTML file Creative Commons License