GENERAL INFO

Title: fuberidazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251772
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 1.350255
O1 C14 1.346943
N2 C4 1.367844
N2 C6 1.360065
N2 H15 1.008764
N3 C5 1.370077
N3 C6 1.307018
C4 C5 1.406172
C4 C8 1.389433
C5 C9 1.394770
C6 C7 1.439419
C7 C11 1.358669
C8 C10 1.384311
C8 H16 1.082205
C9 C12 1.382750
C9 H17 1.082683
C10 C12 1.403234
C10 H22 1.082321
C11 C13 1.422253
C11 H18 1.078158
C12 H19 1.082380
C13 C14 1.354493
C13 H20 1.077936
C14 H21 1.078303

Solvation input

CPCM Dielectric -0.02073363Eh

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 -608.76873413 Eh
Nuclear Repulsion 799.64177880 Eh
Electronic Energy -1408.41051293 Eh
One Electron Energy -2411.01948292 Eh
Two Electron Energy 1002.60896999 Eh
Potential Energy -1215.00244831 Eh
Kinetic Energy 606.23371418 Eh
Virial Ratio 2.00418159
Dispersion correction -0.006806242 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38722 -3.33305 -0.94582
y -0.35195 -1.23204 -1.58399
z 0.00152 -0.00074 0.00078
μ [Debye] 4.68933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76873413 Eh
Final Single Point Energy -608.77554037
CPCM Dielectric -0.02073363 Eh
Nuclear Repulsion 799.6417788 Eh
Dispersion correction -0.006806242 Eh

Report data Creative Commons License
This HTML file Creative Commons License