GENERAL INFO

Title: mecoprop_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377738
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 1.735401
O2 C5 1.407806
O2 C6 1.349226
O3 H25 0.969599
O3 C14 1.324544
O4 C14 1.201032
C5 C9 1.524041
C5 H15 1.096629
C5 C14 1.517000
C6 C7 1.403752
C6 C8 1.389374
C7 C10 1.385933
C7 C11 1.497970
C8 C12 1.389668
C8 H19 1.081386
C9 H18 1.090471
C9 H17 1.088805
C9 H16 1.089759
C10 H20 1.082628
C10 C13 1.388294
C11 H21 1.091865
C11 H22 1.088986
C11 H23 1.090956
C12 H24 1.081461
C12 C13 1.379651

Solvation input

CPCM Dielectric -0.02420311Eh

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 -1073.66726584 Eh
Nuclear Repulsion 966.20613361 Eh
Electronic Energy -2039.87339945 Eh
One Electron Energy -3389.36719881 Eh
Two Electron Energy 1349.49379937 Eh
Potential Energy -2144.05103330 Eh
Kinetic Energy 1070.38376747 Eh
Virial Ratio 2.00306759
Dispersion correction -0.010166857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.38034 -13.90283 1.47751
y 1.90457 -2.99201 -1.08744
z -1.54966 0.91137 -0.63829
μ [Debye] 4.93722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66726584 Eh
Final Single Point Energy -1073.67743269
CPCM Dielectric -0.02420311 Eh
Nuclear Repulsion 966.20613361 Eh
Dispersion correction -0.010166857 Eh

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