GENERAL INFO

Title: propachlor_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366273
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 1.778435
O2 C8 1.220427
N3 C8 1.351126
N3 C4 1.475776
N3 C5 1.425236
C4 C6 1.521254
C4 C7 1.520266
C4 H15 1.087993
C5 C9 1.390406
C5 C10 1.390515
C6 H18 1.090372
C6 H16 1.090509
C6 H17 1.090950
C7 H21 1.090437
C7 H20 1.090051
C7 H19 1.090530
C8 C11 1.522611
C9 C12 1.387274
C9 H22 1.082055
C10 C13 1.387634
C10 H23 1.082707
C11 H24 1.089796
C11 H25 1.087292
C12 C14 1.388388
C12 H26 1.081897
C13 C14 1.387904
C13 H27 1.081966
C14 H28 1.082000

Solvation input

CPCM Dielectric -0.02921378Eh

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 -1017.86290089 Eh
Nuclear Repulsion 1001.15497333 Eh
Electronic Energy -2019.01787423 Eh
One Electron Energy -3379.14272299 Eh
Two Electron Energy 1360.12484876 Eh
Potential Energy -2032.52207424 Eh
Kinetic Energy 1014.65917335 Eh
Virial Ratio 2.00315744
Dispersion correction -0.013254782 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.40278 6.57427 -2.82851
y -20.45576 19.09964 -1.35612
z -2.51302 2.39100 -0.12201
μ [Debye] 7.97916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86290089 Eh
Final Single Point Energy -1017.87615568
CPCM Dielectric -0.02921378 Eh
Nuclear Repulsion 1001.15497333 Eh
Dispersion correction -0.013254782 Eh

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