GENERAL INFO

Title: oxolinic-acid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452253
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 1.347112
O1 C17 1.424834
O2 C12 1.356533
O2 C17 1.418050
O3 C15 1.233437
O4 C19 1.243362
O5 C19 1.251757
N6 C10 1.468802
N6 C14 1.341606
N6 C7 1.381260
C7 C8 1.403096
C7 C9 1.414665
C8 C15 1.474661
C8 C13 1.413675
C9 C11 1.363386
C9 H20 1.079544
C10 C18 1.511971
C10 H21 1.091606
C10 H22 1.091595
C11 C12 1.392301
C12 C13 1.358246
C13 H23 1.081145
C14 C16 1.365781
C14 H24 1.078141
C15 C16 1.444434
C16 C19 1.524072
C17 H26 1.093023
C17 H25 1.092757
C18 H27 1.090004
C18 H29 1.089801
C18 H28 1.089753

Solvation input

CPCM Dielectric -0.15542093Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -932.53132564 Eh
Nuclear Repulsion 1396.95656491 Eh
Electronic Energy -2329.48789055 Eh
One Electron Energy -4064.46459025 Eh
Two Electron Energy 1734.97669971 Eh
Potential Energy -1861.31887933 Eh
Kinetic Energy 928.78755370 Eh
Virial Ratio 2.00403082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -5.67607 -4.17269 -9.84876
y 17.02228 -11.80393 5.21834
z 0.03787 0.05224 0.09012
μ [Debye] 28.33133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -932.53132564 Eh
Dispersion correction -0.01170854 Eh
Final Single Point Energy -932.54303417 Eh
CPCM Dielectric -0.15542093 Eh
Nuclear Repulsion 1396.95656491 Eh

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