GENERAL INFO

Title: Propoxur_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285184
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H16NO3
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 1.458980
C1 H16 1.088409
C1 H17 1.086603
C1 H18 1.085549
N2 C3 1.305810
N2 H19 1.007457
C3 O5 1.313042
C3 O4 1.275405
O4 H31 1.030635
O5 C6 1.415060
C6 C11 1.389119
C6 C7 1.379913
C7 C8 1.384438
C7 H20 1.081532
C8 C9 1.387063
C8 H21 1.081193
C9 C10 1.384597
C9 H22 1.081386
C10 C11 1.384633
C10 H23 1.081414
C11 O12 1.380789
O12 C13 1.478503
C13 C14 1.511004
C13 C15 1.510742
C13 H24 1.094425
C14 H26 1.090331
C14 H25 1.090028
C14 H27 1.088988
C15 H28 1.090323
C15 H29 1.089689
C15 H30 1.088818

Total SCF energy

Value Units
Total Energy -709.07996198 Eh
Nuclear Repulsion 1052.41865825 Eh
Electronic Energy -1761.49862022 Eh
One Electron Energy -3036.24318947 Eh
Two Electron Energy 1274.74456924 Eh
Potential Energy -1414.59016574 Eh
Kinetic Energy 705.51020376 Eh
Virial Ratio 2.00505983
Dispersion correction -0.013277697 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.66431 0.06260 -1.60170
y 10.41068 -10.79347 -0.38279
z -1.50852 0.95804 -0.55047
μ [Debye] 4.41352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -709.07996198 Eh
Final Single Point Energy -709.09526105
Nuclear Repulsion 1052.41865825 Eh
Zero point vibrational energy 0.26356743 Eh
Dispersion correction -0.013277697 Eh
Total enthalpy -708.81566336 Eh
Final Gibbs free energy -708.87244491 Eh

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