GENERAL INFO

Title: fuberidazole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396776
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 1.352105
O1 C14 1.349378
N2 C6 1.308313
N2 C4 1.372928
N3 C5 1.367058
N3 H22 1.008505
N3 C6 1.359415
C4 C8 1.394493
C4 C5 1.404471
C5 C9 1.388750
C6 C7 1.438258
C7 C11 1.359828
C8 C10 1.383452
C8 H15 1.082358
C9 H16 1.081802
C9 C12 1.384230
C10 H18 1.082014
C10 C12 1.403204
C11 C13 1.422168
C11 H17 1.078755
C12 H19 1.081946
C13 H20 1.077525
C13 C14 1.354038
C14 H21 1.078037

Solvation input

CPCM Dielectric -0.03020791Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -608.76455888 Eh
Nuclear Repulsion 799.19077013 Eh
Electronic Energy -1407.95532902 Eh
One Electron Energy -2410.26940516 Eh
Two Electron Energy 1002.31407614 Eh
Potential Energy -1214.99126403 Eh
Kinetic Energy 606.22670515 Eh
Virial Ratio 2.00418631
Dispersion correction -0.006764379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.46855 -3.37103 -0.90248
y -3.49412 1.17121 -2.32290
z -0.00413 0.00072 -0.00341
μ [Debye] 6.33431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76455888 Eh
Final Single Point Energy -608.77132326
CPCM Dielectric -0.03020791 Eh
Nuclear Repulsion 799.19077013 Eh
Dispersion correction -0.006764379 Eh

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