GENERAL INFO

Title: fuberidazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251773
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C11H8N2O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C7 1.350079
O1 C14 1.346628
N2 C4 1.369185
N2 C6 1.301533
N3 C5 1.370133
N3 C6 1.366501
N3 H22 1.004821
C4 C5 1.406164
C4 C8 1.393555
C5 C9 1.388345
C6 C7 1.439598
C7 C11 1.357601
C8 C10 1.380794
C8 H15 1.081423
C9 C12 1.382800
C9 H16 1.082107
C10 C12 1.401707
C10 H18 1.081746
C11 C13 1.421892
C11 H17 1.076532
C12 H19 1.081746
C13 C14 1.353853
C13 H20 1.076858
C14 H21 1.076951

Total SCF energy

Value Units
Total Energy -608.75146468 Eh
Nuclear Repulsion 800.01718324 Eh
Electronic Energy -1408.76864792 Eh
One Electron Energy -2411.29183038 Eh
Two Electron Energy 1002.52318245 Eh
Potential Energy -1215.00929019 Eh
Kinetic Energy 606.25782551 Eh
Virial Ratio 2.00411317
Dispersion correction -0.006805529 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38001 -3.07294 -0.69293
y -0.36673 -0.65687 -1.02360
z 0.00161 -0.00196 -0.00035
μ [Debye] 3.14187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.75146468 Eh
Final Single Point Energy -608.75827021
Nuclear Repulsion 800.01718324 Eh
Dispersion correction -0.006805529 Eh

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