GENERAL INFO

Title: propachlor_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366270
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 1.778917
O2 C8 1.220059
N3 C4 1.479739
N3 C8 1.348661
N3 C5 1.423789
C4 C6 1.522097
C4 C7 1.522020
C4 H15 1.090415
C5 C9 1.389578
C5 C10 1.391127
C6 H17 1.090406
C6 H16 1.090189
C6 H18 1.087245
C7 H19 1.090466
C7 H21 1.090618
C7 H20 1.088539
C8 C11 1.524578
C9 C12 1.388495
C9 H22 1.082780
C10 C13 1.386105
C10 H23 1.082712
C11 H24 1.088760
C11 H25 1.087441
C12 H26 1.081755
C12 C14 1.387182
C13 H27 1.081859
C13 C14 1.389180
C14 H28 1.081849

Solvation input

CPCM Dielectric -0.02946998Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1017.86016246 Eh
Nuclear Repulsion 997.48911241 Eh
Electronic Energy -2015.34927488 Eh
One Electron Energy -3371.97345421 Eh
Two Electron Energy 1356.62417934 Eh
Potential Energy -2032.51989817 Eh
Kinetic Energy 1014.65973571 Eh
Virial Ratio 2.00315419
Dispersion correction -0.013000066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.52453 3.60750 -2.91704
y -18.61662 17.42835 -1.18827
z -1.87681 1.83110 -0.04570
μ [Debye] 8.00694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86016246 Eh
Final Single Point Energy -1017.87316253
CPCM Dielectric -0.02946998 Eh
Nuclear Repulsion 997.48911241 Eh
Dispersion correction -0.013000066 Eh

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