GENERAL INFO

Title: oxolinic-acid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452255
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 1.348659
O1 C17 1.426252
O2 C12 1.358666
O2 C17 1.420613
O3 C15 1.239327
O4 C19 1.247709
O5 C19 1.254673
N6 C10 1.472178
N6 C14 1.337468
N6 C7 1.382807
C7 C8 1.403250
C7 C9 1.413588
C8 C15 1.468891
C8 C13 1.414484
C9 C11 1.363004
C9 H20 1.079314
C10 C18 1.510712
C10 H21 1.090599
C10 H22 1.090581
C11 C12 1.392836
C12 C13 1.357610
C13 H23 1.080625
C14 C16 1.369194
C14 H24 1.077960
C15 C16 1.440921
C16 C19 1.514968
C17 H26 1.091772
C17 H25 1.091633
C18 H27 1.089398
C18 H29 1.089587
C18 H28 1.089563

Solvation input

CPCM Dielectric -0.19144241Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -932.54776115 Eh
Nuclear Repulsion 1397.13403760 Eh
Electronic Energy -2329.68179875 Eh
One Electron Energy -4064.85233079 Eh
Two Electron Energy 1735.17053204 Eh
Potential Energy -1861.32498561 Eh
Kinetic Energy 928.77722446 Eh
Virial Ratio 2.00405968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -5.69983 -4.67768 -10.37751
y 17.05913 -11.33649 5.72264
z 0.03178 0.06009 0.09187
μ [Debye] 30.12322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -932.54776115 Eh
Dispersion correction -0.01170478 Eh
Final Single Point Energy -932.55946593 Eh
CPCM Dielectric -0.19144241 Eh
Nuclear Repulsion 1397.1340376 Eh

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