GENERAL INFO

Title: chlorotoluron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402919
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 1.731477
O2 C11 1.212619
N3 H17 1.008116
N3 C11 1.390558
N3 C5 1.401181
N4 C13 1.444608
N4 C11 1.365094
N4 C14 1.445865
C5 C7 1.392220
C5 C8 1.391724
C6 C9 1.392026
C6 C12 1.497116
C6 C10 1.390690
C7 H15 1.082308
C7 C9 1.383325
C8 H16 1.080955
C8 C10 1.384177
C10 H18 1.083114
C12 H20 1.088766
C12 H21 1.090709
C12 H19 1.090736
C13 H24 1.093661
C13 H22 1.090247
C13 H23 1.085567
C14 H27 1.085725
C14 H26 1.093049
C14 H25 1.092492

Total SCF energy

Value Units
Total Energy -1033.90585699 Eh
Nuclear Repulsion 981.23508747 Eh
Electronic Energy -2015.14094446 Eh
One Electron Energy -3361.51991770 Eh
Two Electron Energy 1346.37897324 Eh
Potential Energy -2064.64152265 Eh
Kinetic Energy 1030.73566566 Eh
Virial Ratio 2.00307566
Dispersion correction -0.011457293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.21723 13.53703 0.31980
y -7.60076 7.37544 -0.22532
z 10.97214 -9.74873 1.22341
μ [Debye] 3.26477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.90585699 Eh
Final Single Point Energy -1033.91731429
Nuclear Repulsion 981.23508747 Eh
Dispersion correction -0.011457293 Eh

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