GENERAL INFO

Title: oxolinic-acid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379903
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11NO5
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 C11 1.342981
O1 C17 1.425751
O2 C12 1.351188
O2 C17 1.419963
O3 C15 1.227378
O4 H30 0.969376
O4 C19 1.322464
O5 C19 1.214543
N6 C14 1.330849
N6 C10 1.466335
N6 C7 1.387491
C7 C8 1.401528
C7 C9 1.410999
C8 C13 1.412058
C8 C15 1.470734
C9 H20 1.079715
C9 C11 1.364094
C10 H22 1.087976
C10 C18 1.516082
C10 H21 1.088570
C11 C12 1.392978
C12 C13 1.358388
C13 H23 1.081232
C14 C16 1.371326
C14 H24 1.081590
C15 C16 1.447212
C16 C19 1.471384
C17 H25 1.091872
C17 H26 1.091941
C18 H27 1.090048
C18 H28 1.090429
C18 H29 1.089916

Solvation input

CPCM Dielectric -0.04424262Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -933.00941909 Eh
Nuclear Repulsion 1422.12164863 Eh
Electronic Energy -2355.13106772 Eh
One Electron Energy -4096.63324033 Eh
Two Electron Energy 1741.50217261 Eh
Potential Energy -1862.27500396 Eh
Kinetic Energy 929.26558487 Eh
Virial Ratio 2.00402881
Dispersion correction -0.012404886 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.70757 -1.19105 2.51652
y -14.89350 11.72241 -3.17109
z -1.62851 1.89367 0.26516
μ [Debye] 10.31199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.00941909 Eh
Final Single Point Energy -933.02182398
CPCM Dielectric -0.04424262 Eh
Nuclear Repulsion 1422.12164863 Eh
Dispersion correction -0.012404886 Eh

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