GENERAL INFO

Title: fuberidazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251767
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C11H8N2O
Calculation type: Single point
Method:

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 1.352103
O1 C14 1.349380
N2 C4 1.367052
N2 C6 1.359417
N2 H15 1.008517
N3 C5 1.372935
N3 C6 1.308313
C4 C5 1.404469
C4 C8 1.388746
C5 C9 1.394495
C6 C7 1.438255
C7 C11 1.359821
C8 C10 1.384224
C8 H16 1.081804
C9 C12 1.383452
C9 H17 1.082359
C10 C12 1.403205
C10 H22 1.081946
C11 C13 1.422161
C11 H18 1.078746
C12 H19 1.082015
C13 C14 1.354038
C13 H20 1.077528
C14 H21 1.078043

Solvation input

CPCM Dielectric -0.03020689Eh

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 -608.76455786 Eh
Nuclear Repulsion 799.19102489 Eh
Electronic Energy -1407.95558275 Eh
One Electron Energy -2410.26971813 Eh
Two Electron Energy 1002.31413538 Eh
Potential Energy -1214.99128972 Eh
Kinetic Energy 606.22673186 Eh
Virial Ratio 2.00418627
Dispersion correction -0.006764347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.46875 -3.37124 -0.90249
y -3.49493 1.17194 -2.32299
z -0.00123 -0.00096 -0.00218
μ [Debye] 6.33453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76455786 Eh
CPCM Dielectric -0.03020689 Eh
Nuclear Repulsion 799.19102489 Eh
Dispersion correction -0.006764347 Eh

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