GENERAL INFO

Title: Monuron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285231
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12ClN2O
Calculation type: Geometry optimization Minimum
Method: ( 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 Cl11 1.717938
C1 C6 1.388261
C1 C2 1.387997
C2 C3 1.383872
C2 H7 1.081044
C3 C4 1.385981
C3 H8 1.083085
C4 N12 1.435085
C4 C5 1.385487
C5 C6 1.383549
C5 H9 1.082720
C6 H10 1.080994
N12 C14 1.325560
N12 H13 1.009488
C14 O24 1.318605
C14 N15 1.317505
N15 C16 1.464007
N15 C20 1.463065
C16 H17 1.089308
C16 H18 1.088149
C16 H19 1.084562
C20 H21 1.091441
C20 H23 1.088231
C20 H22 1.087561
O24 H25 0.961726

Total SCF energy

Value Units
Total Energy -994.94798018 Eh
Nuclear Repulsion 873.39226324 Eh
Electronic Energy -1868.34024342 Eh
One Electron Energy -3078.19163006 Eh
Two Electron Energy 1209.85138664 Eh
Potential Energy -1986.44604729 Eh
Kinetic Energy 991.49806711 Eh
Virial Ratio 2.00347950
Dispersion correction -0.010508926 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.72858 18.60671 -4.12187
y 3.98056 -3.77266 0.20790
z 2.89260 -2.52160 0.37100
μ [Debye] 10.53258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.94798018 Eh
Nuclear Repulsion 873.39226324 Eh
Zero point vibrational energy 0.20668381 Eh
Dispersion correction -0.010508926 Eh

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