GENERAL INFO

Title: chlorotoluron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402920
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 1.732529
O2 C11 1.212530
N3 H17 1.008002
N3 C11 1.390541
N3 C5 1.400156
N4 C14 1.446305
N4 C11 1.365402
N4 C13 1.445033
C5 C8 1.392265
C5 C7 1.391740
C6 C12 1.497135
C6 C9 1.391835
C6 C10 1.390988
C7 H15 1.080670
C7 C9 1.384074
C8 C10 1.383085
C8 H16 1.082824
C10 H18 1.082987
C12 H21 1.090662
C12 H19 1.090755
C12 H20 1.088729
C13 H23 1.089860
C13 H24 1.085644
C13 H22 1.093543
C14 H25 1.093192
C14 H27 1.092394
C14 H26 1.085590

Total SCF energy

Value Units
Total Energy -1033.90602351 Eh
Nuclear Repulsion 992.82442093 Eh
Electronic Energy -2026.73044444 Eh
One Electron Energy -3384.73575182 Eh
Two Electron Energy 1358.00530738 Eh
Potential Energy -2064.64203707 Eh
Kinetic Energy 1030.73601356 Eh
Virial Ratio 2.00307548
Dispersion correction -0.011631243 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.86257 6.57236 0.70979
y -1.40900 1.44126 0.03225
z -8.46149 7.37970 -1.08179
μ [Debye] 3.28975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.90602351 Eh
Final Single Point Energy -1033.91765475
Nuclear Repulsion 992.82442093 Eh
Dispersion correction -0.011631243 Eh

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