GENERAL INFO

Title: mecoprop_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377740
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 1.735067
O2 C5 1.407714
O2 C6 1.351944
O3 C14 1.319290
O3 H25 0.970267
O4 C14 1.205249
C5 C9 1.520028
C5 C14 1.520899
C5 H15 1.095396
C6 C8 1.388832
C6 C7 1.402669
C7 C10 1.386063
C7 C11 1.498056
C8 C12 1.389728
C8 H19 1.081916
C9 H16 1.090285
C9 H18 1.088868
C9 H17 1.089537
C10 H20 1.082695
C10 C13 1.388367
C11 H22 1.092481
C11 H21 1.089703
C11 H23 1.091976
C12 H24 1.081325
C12 C13 1.379585

Solvation input

CPCM Dielectric -0.02211773Eh

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 -1073.66984390 Eh
Nuclear Repulsion 982.75782391 Eh
Electronic Energy -2056.42766781 Eh
One Electron Energy -3422.30255423 Eh
Two Electron Energy 1365.87488641 Eh
Potential Energy -2144.05074535 Eh
Kinetic Energy 1070.38090144 Eh
Virial Ratio 2.00307268
Dispersion correction -0.010532995 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.02605 -16.08275 0.94330
y 9.58837 -8.87139 0.71698
z -0.64832 0.91601 0.26769
μ [Debye] 3.08756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.6698439 Eh
Final Single Point Energy -1073.6803769
CPCM Dielectric -0.02211773 Eh
Nuclear Repulsion 982.75782391 Eh
Dispersion correction -0.010532995 Eh

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