GENERAL INFO

Title: oxolinic-acid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452249
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C13H10NO5
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 -1

Bond distances

Atom1 Atom2 Distance
O1 C11 1.358834
O1 C17 1.416245
O2 C17 1.405639
O2 C12 1.369875
O3 C15 1.217551
O4 C19 1.229136
O5 C19 1.246343
N6 C10 1.446680
N6 C14 1.369055
N6 C7 1.373619
C7 C8 1.403525
C7 C9 1.415985
C8 C15 1.496097
C8 C13 1.407435
C9 C11 1.364444
C9 H20 1.079986
C10 H22 1.089668
C10 C18 1.522939
C10 H21 1.092468
C11 C12 1.385651
C12 C13 1.360450
C13 H23 1.081573
C14 C16 1.349982
C14 H24 1.084055
C15 C16 1.456080
C16 C19 1.562773
C17 H26 1.097182
C17 H25 1.097112
C18 H28 1.089634
C18 H27 1.091190
C18 H29 1.089910

Total SCF energy

Value Units
Total Energy -932.41444429 Eh
Nuclear Repulsion 1399.05035437 Eh
Electronic Energy -2331.46479866 Eh
One Electron Energy -4068.21909184 Eh
Two Electron Energy 1736.75429319 Eh
Potential Energy -1861.21457380 Eh
Kinetic Energy 928.80012951 Eh
Virial Ratio 2.00389138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -8.04832 0.91190 -7.13642
y 16.51847 -13.23527 3.28320
z -1.49274 1.66550 0.17276
μ [Debye] 19.97176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -932.41444429 Eh
Dispersion correction -0.01204344 Eh
Final Single Point Energy -932.42648772 Eh
Nuclear Repulsion 1399.05035437 Eh

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