GENERAL INFO

Title: propachlor_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366271
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 1.796962
O2 C8 1.225441
N3 C8 1.346698
N3 C4 1.475578
N3 C5 1.426666
C4 H15 1.086925
C4 C6 1.519930
C4 C7 1.521030
C5 C10 1.389601
C5 C9 1.388946
C6 H18 1.090037
C6 H17 1.089867
C6 H16 1.090113
C7 H20 1.090396
C7 H19 1.090391
C7 H21 1.090367
C8 C11 1.515040
C9 C12 1.388259
C9 H22 1.081994
C10 C13 1.387183
C10 H23 1.082332
C11 H25 1.088130
C11 H24 1.086246
C12 C14 1.387573
C12 H26 1.081921
C13 C14 1.388640
C13 H27 1.081977
C14 H28 1.082000

Solvation input

CPCM Dielectric -0.03128656Eh

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 -1017.86071195 Eh
Nuclear Repulsion 1010.56631623 Eh
Electronic Energy -2028.42702818 Eh
One Electron Energy -3398.40734108 Eh
Two Electron Energy 1369.98031289 Eh
Potential Energy -2032.52232001 Eh
Kinetic Energy 1014.66160806 Eh
Virial Ratio 2.00315288
Dispersion correction -0.013591336 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.70938 7.06623 0.35685
y -15.36327 13.16681 -2.19647
z -1.89982 1.24190 -0.65792
μ [Debye] 5.89822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86071195 Eh
Final Single Point Energy -1017.87430329
CPCM Dielectric -0.03128656 Eh
Nuclear Repulsion 1010.56631623 Eh
Dispersion correction -0.013591336 Eh

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