GENERAL INFO

Title: chlorotoluron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402922
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13ClN2O
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 C9 1.733282
O2 C11 1.213678
N3 H17 1.004251
N3 C11 1.378002
N3 C5 1.395049
N4 C14 1.442145
N4 C11 1.370451
N4 C13 1.444621
C5 C7 1.395337
C5 C8 1.393676
C6 C9 1.390637
C6 C10 1.389917
C6 C12 1.497185
C7 C9 1.381377
C7 H15 1.083694
C8 H16 1.076251
C8 C10 1.385214
C10 H18 1.083282
C12 H19 1.090843
C12 H20 1.088829
C12 H21 1.090861
C13 H22 1.084454
C13 H23 1.092513
C13 H24 1.092514
C14 H26 1.094622
C14 H27 1.087226
C14 H25 1.094706

Total SCF energy

Value Units
Total Energy -1033.90976176 Eh
Nuclear Repulsion 959.84196799 Eh
Electronic Energy -1993.75172974 Eh
One Electron Energy -3319.07056347 Eh
Two Electron Energy 1325.31883373 Eh
Potential Energy -2064.63849490 Eh
Kinetic Energy 1030.72873314 Eh
Virial Ratio 2.00308619
Dispersion correction -0.009852581 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.18952 16.28079 -0.90873
y -2.88205 3.98378 1.10173
z 0.00467 -0.00322 0.00145
μ [Debye] 3.63006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.90976176 Eh
Final Single Point Energy -1033.91961434
Nuclear Repulsion 959.84196799 Eh
Dispersion correction -0.009852581 Eh

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