GENERAL INFO

Title: Linuron_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285276
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11Cl2N2O2
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 O2 1.441538
C1 H17 1.090020
C1 H18 1.089380
C1 H16 1.086095
O2 N3 1.377984
N3 C4 1.455014
N3 C5 1.332577
C4 H21 1.090495
C4 H20 1.089434
C4 H19 1.085579
C5 N7 1.319122
C5 O6 1.297646
O6 H26 0.969964
N7 C8 1.442858
N7 H22 1.006574
C8 C9 1.383546
C8 C15 1.381452
C9 C10 1.381915
C9 H23 1.081760
C10 C11 1.389088
C10 H24 1.080897
C11 Cl12 1.710539
C11 C13 1.395978
C13 Cl14 1.712344
C13 C15 1.386524
C15 H25 1.081486

Total SCF energy

Value Units
Total Energy -1529.72368708 Eh
Nuclear Repulsion 1183.14670457 Eh
Electronic Energy -2712.87039165 Eh
One Electron Energy -4432.53134080 Eh
Two Electron Energy 1719.66094915 Eh
Potential Energy -3055.03854315 Eh
Kinetic Energy 1525.31485606 Eh
Virial Ratio 2.00289044
Dispersion correction -0.010488888 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 39.05071 -33.64095 5.40976
y -0.71401 0.83623 0.12222
z -6.19754 5.20610 -0.99145
μ [Debye] 13.98298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.72368708 Eh
Nuclear Repulsion 1183.14670457 Eh
Zero point vibrational energy 0.20009163 Eh
Dispersion correction -0.010488888 Eh

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