GENERAL INFO

Title: Fenuron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285322
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 1.465412
C1 H15 1.089432
C1 H13 1.088008
C1 H14 1.084023
N2 C3 1.462204
N2 C4 1.309310
C3 H18 1.089310
C3 H16 1.087916
C3 H17 1.084529
C4 N6 1.334773
C4 O5 1.320148
O5 H25 0.961647
N6 C7 1.436682
N6 H19 1.007982
C7 C12 1.385954
C7 C8 1.385523
C8 C9 1.385715
C8 H20 1.083094
C9 C10 1.387184
C9 H21 1.081666
C10 C11 1.386920
C10 H22 1.081643
C11 C12 1.386009
C11 H23 1.081746
C12 H24 1.083302

Total SCF energy

Value Units
Total Energy -535.34012897 Eh
Nuclear Repulsion 704.82134619 Eh
Electronic Energy -1240.16147516 Eh
One Electron Energy -2108.42062062 Eh
Two Electron Energy 868.25914545 Eh
Potential Energy -1067.89173186 Eh
Kinetic Energy 532.55160288 Eh
Virial Ratio 2.00523616
Dispersion correction -0.009718539 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.10741 1.71713 -1.39028
y 5.26963 -5.65594 -0.38630
z -1.79761 1.84547 0.04786
μ [Debye] 3.66970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.34012897 Eh
Final Single Point Energy -535.35146829
Nuclear Repulsion 704.82134619 Eh
Zero point vibrational energy 0.21631279 Eh
Dispersion correction -0.009718539 Eh
Total enthalpy -535.12253284 Eh
Final Gibbs free energy -535.17181663 Eh

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