GENERAL INFO

Title: fuberidazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396777
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 1.350307
O1 C7 1.354048
N2 C6 1.359211
N2 H15 1.008913
N2 C4 1.368085
N3 C5 1.371221
N3 C6 1.308530
C4 C8 1.389253
C4 C5 1.404611
C5 C9 1.394596
C6 C7 1.438347
C7 C11 1.358607
C8 H16 1.081821
C8 C10 1.384454
C9 C12 1.382994
C9 H17 1.082455
C10 C12 1.403476
C10 H22 1.081980
C11 C13 1.422422
C11 H18 1.077902
C12 H19 1.082045
C13 H20 1.077691
C13 C14 1.354087
C14 H21 1.077987

Solvation input

CPCM Dielectric -0.02398669Eh

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 -608.76557697 Eh
Nuclear Repulsion 799.51030334 Eh
Electronic Energy -1408.27588030 Eh
One Electron Energy -2410.82633295 Eh
Two Electron Energy 1002.55045264 Eh
Potential Energy -1214.98937757 Eh
Kinetic Energy 606.22380060 Eh
Virial Ratio 2.00419280
Dispersion correction -0.006806175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.37433 -3.36220 -0.98787
y -0.36572 -1.30017 -1.66589
z 0.00107 -0.00022 0.00084
μ [Debye] 4.92287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.76557697 Eh
Final Single Point Energy -608.77238314
CPCM Dielectric -0.02398669 Eh
Nuclear Repulsion 799.51030334 Eh
Dispersion correction -0.006806175 Eh

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