GENERAL INFO

Title: fuberidazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396779
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 C14 1.346941
O1 C7 1.350256
N2 C4 1.370080
N2 C6 1.307017
N3 C6 1.360066
N3 H22 1.008768
N3 C5 1.367840
C4 C8 1.394768
C4 C5 1.406172
C5 C9 1.389434
C6 C7 1.439419
C7 C11 1.358667
C8 C10 1.382749
C8 H15 1.082683
C9 C12 1.384312
C9 H16 1.082206
C10 H18 1.082381
C10 C12 1.403233
C11 H17 1.078159
C11 C13 1.422256
C12 H19 1.082321
C13 H20 1.077936
C13 C14 1.354490
C14 H21 1.078303

Solvation input

CPCM Dielectric -0.02073351Eh

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 -608.76873423 Eh
Nuclear Repulsion 799.64246129 Eh
Electronic Energy -1408.41119552 Eh
One Electron Energy -2411.02079888 Eh
Two Electron Energy 1002.60960336 Eh
Potential Energy -1215.00244911 Eh
Kinetic Energy 606.23371487 Eh
Virial Ratio 2.00418159
Dispersion correction -0.006806236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38704 -3.33304 -0.94600
y -0.35222 -1.23185 -1.58406
z 0.00551 -0.00454 0.00096
μ [Debye] 4.68972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76873423 Eh
Final Single Point Energy -608.77554047
CPCM Dielectric -0.02073351 Eh
Nuclear Repulsion 799.64246129 Eh
Dispersion correction -0.006806236 Eh

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