GENERAL INFO

Title: Chlortoluron_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285405
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14ClN2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.463848
C1 H15 1.088926
C1 H17 1.088874
C1 H16 1.083277
N2 C3 1.458851
N2 C4 1.313391
C3 H19 1.091378
C3 H20 1.091339
C3 H18 1.085261
C4 N6 1.332296
C4 O5 1.308304
O5 H28 0.967915
N6 C7 1.438766
N6 H21 1.005664
C7 C14 1.387112
C7 C8 1.386337
C8 C9 1.384555
C8 H22 1.082395
C9 C10 1.392521
C9 H23 1.082272
C10 C11 1.496803
C10 C12 1.398560
C11 H25 1.090609
C11 H26 1.090586
C11 H24 1.087377
C12 Cl13 1.722002
C12 C14 1.385119
C14 H27 1.082014

Total SCF energy

Value Units
Total Energy -1034.28135343 Eh
Nuclear Repulsion 977.51431876 Eh
Electronic Energy -2011.79567219 Eh
One Electron Energy -3337.67202519 Eh
Two Electron Energy 1325.87635299 Eh
Potential Energy -2064.85614040 Eh
Kinetic Energy 1030.57478697 Eh
Virial Ratio 2.00359660
Dispersion correction -0.010943383 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 17.96793 -14.62945 3.33849
y 8.09248 -7.39590 0.69658
z -0.68173 0.27170 -0.41003
μ [Debye] 8.73094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.28135343 Eh
Final Single Point Energy -1034.29422488
Nuclear Repulsion 977.51431876 Eh
Zero point vibrational energy 0.23382394 Eh
Dispersion correction -0.010943383 Eh
Total enthalpy -1034.0445381 Eh
Final Gibbs free energy -1034.10177854 Eh

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