GENERAL INFO

Title: triazoxide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400703
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6ClN5O
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
Cl1 C13 1.722409
O2 N4 1.225854
N3 C10 1.387157
N3 C16 1.369206
N3 C15 1.380375
N4 C8 1.392767
N4 N6 1.291867
N5 C10 1.295302
N5 C9 1.348531
N6 C10 1.341621
N7 C16 1.296189
N7 C17 1.376775
C8 C11 1.398351
C8 C9 1.402007
C9 C12 1.407140
C11 C13 1.367623
C11 H18 1.080224
C12 H19 1.081074
C12 C14 1.366505
C13 C14 1.408348
C14 H20 1.081403
C15 H21 1.075332
C15 C17 1.353417
C16 H22 1.077147
C17 H23 1.078036

Solvation input

CPCM Dielectric -0.02741002Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1193.85908729 Eh
Nuclear Repulsion 1215.91539048 Eh
Electronic Energy -2409.77447778 Eh
One Electron Energy -4044.02364883 Eh
Two Electron Energy 1634.24917105 Eh
Potential Energy -2384.20765006 Eh
Kinetic Energy 1190.34856277 Eh
Virial Ratio 2.00294916
Dispersion correction -0.008806074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.72368 13.74656 2.02288
y -5.31943 3.08101 -2.23841
z 0.00690 -0.00483 0.00207
μ [Debye] 7.66872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1193.85908729 Eh
Final Single Point Energy -1193.86789336
CPCM Dielectric -0.02741002 Eh
Nuclear Repulsion 1215.91539048 Eh
Dispersion correction -0.008806074 Eh

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