GENERAL INFO

Title: monuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402756
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11ClN2O
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 C13 1.729216
O2 C6 1.213838
N3 C10 1.442088
N3 C9 1.444879
N3 C6 1.369987
N4 C5 1.394957
N4 H14 1.004252
N4 C6 1.378248
C5 C8 1.396673
C5 C7 1.395351
C7 C11 1.385724
C7 H15 1.076605
C8 H16 1.084508
C8 C12 1.381784
C9 H19 1.092435
C9 H18 1.084504
C9 H17 1.092426
C10 H20 1.094690
C10 H22 1.094678
C10 H21 1.087286
C11 C13 1.383554
C11 H23 1.081311
C12 C13 1.384394
C12 H24 1.081021

Total SCF energy

Value Units
Total Energy -994.58850719 Eh
Nuclear Repulsion 841.52203504 Eh
Electronic Energy -1836.11054223 Eh
One Electron Energy -3030.49838800 Eh
Two Electron Energy 1194.38784577 Eh
Potential Energy -1986.20418294 Eh
Kinetic Energy 991.61567575 Eh
Virial Ratio 2.00299797
Dispersion correction -0.008329096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.87195 26.22582 -1.64613
y 4.86637 -3.34119 1.52517
z -0.00635 0.00515 -0.00120
μ [Debye] 5.70400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.58850719 Eh
Final Single Point Energy -994.59683628
Nuclear Repulsion 841.52203504 Eh
Dispersion correction -0.008329096 Eh

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