GENERAL INFO

Title: Fenuron_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285324
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H13N2O
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 1.463825
C1 H15 1.088914
C1 H13 1.088913
C1 H14 1.083276
N2 C3 1.458750
N2 C4 1.313703
C3 H17 1.091437
C3 H18 1.091313
C3 H16 1.085260
C4 N6 1.331743
C4 O5 1.308540
O5 H25 0.967888
N6 C7 1.440554
N6 H19 1.005619
C7 C8 1.388834
C7 C12 1.388574
C8 C9 1.386112
C8 H20 1.082888
C9 C10 1.387366
C9 H21 1.081588
C10 C11 1.387665
C10 H22 1.081908
C11 C12 1.385737
C11 H23 1.081593
C12 H24 1.082730

Total SCF energy

Value Units
Total Energy -535.34980364 Eh
Nuclear Repulsion 691.91661163 Eh
Electronic Energy -1227.26641527 Eh
One Electron Energy -2082.56102951 Eh
Two Electron Energy 855.29461424 Eh
Potential Energy -1067.89823140 Eh
Kinetic Energy 532.54842776 Eh
Virial Ratio 2.00526032
Dispersion correction -0.008643397 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.92749 -6.41369 1.51380
y 1.62033 -1.18391 0.43642
z -0.52329 0.38815 -0.13514
μ [Debye] 4.01919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.34980364 Eh
Final Single Point Energy -535.36002669
Nuclear Repulsion 691.91661163 Eh
Zero point vibrational energy 0.21571873 Eh
Dispersion correction -0.008643397 Eh
Total enthalpy -535.13125025 Eh
Final Gibbs free energy -535.18214057 Eh

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