GENERAL INFO

Title: fuberidazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396778
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.347644
O1 C14 1.345420
N2 C6 1.306750
N2 C4 1.371781
N3 C5 1.366757
N3 H22 1.008238
N3 C6 1.360252
C4 C8 1.394768
C4 C5 1.405686
C5 C9 1.389028
C6 C7 1.439956
C7 C11 1.360260
C8 C10 1.383270
C8 H15 1.082658
C9 H16 1.082227
C9 C12 1.384136
C10 H18 1.082381
C10 C12 1.403113
C11 C13 1.422017
C11 H17 1.078960
C12 H19 1.082332
C13 H20 1.077910
C13 C14 1.354409
C14 H21 1.078498

Solvation input

CPCM Dielectric -0.02563416Eh

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 -608.76708289 Eh
Nuclear Repulsion 799.31737472 Eh
Electronic Energy -1408.08445761 Eh
One Electron Energy -2410.43102719 Eh
Two Electron Energy 1002.34656957 Eh
Potential Energy -1215.00241871 Eh
Kinetic Energy 606.23533582 Eh
Virial Ratio 2.00417618
Dispersion correction -0.006764928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.46941 -3.33357 -0.86416
y -3.47109 1.29336 -2.17774
z -0.00415 0.00105 -0.00311
μ [Debye] 5.95526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76708289 Eh
Final Single Point Energy -608.77384782
CPCM Dielectric -0.02563416 Eh
Nuclear Repulsion 799.31737472 Eh
Dispersion correction -0.006764928 Eh

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