GENERAL INFO

Title: triazoxide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400705
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 1.719820
O2 N4 1.215658
N3 C16 1.375220
N3 C10 1.382086
N3 C15 1.380112
N4 C8 1.402532
N4 N6 1.294829
N5 C10 1.297759
N5 C9 1.348238
N6 C10 1.344473
N7 C16 1.291115
N7 C17 1.372794
C8 C11 1.397290
C8 C9 1.400992
C9 C12 1.408089
C11 C13 1.369305
C11 H18 1.080069
C12 H19 1.080818
C12 C14 1.367318
C13 C14 1.407450
C14 H20 1.081190
C15 H21 1.074528
C15 C17 1.355103
C16 H22 1.077429
C17 H23 1.077888

Total SCF energy

Value Units
Total Energy -1193.84236312 Eh
Nuclear Repulsion 1215.90752149 Eh
Electronic Energy -2409.74988461 Eh
One Electron Energy -4044.35890942 Eh
Two Electron Energy 1634.60902482 Eh
Potential Energy -2384.22790175 Eh
Kinetic Energy 1190.38553864 Eh
Virial Ratio 2.00290395
Dispersion correction -0.008801570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.72384 13.17667 1.45283
y -5.29972 3.89160 -1.40812
z 0.00612 -0.00459 0.00153
μ [Debye] 5.14268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1193.84236312 Eh
Final Single Point Energy -1193.85116469
Nuclear Repulsion 1215.90752149 Eh
Dispersion correction -0.008801570 Eh

Report data Creative Commons License
This HTML file Creative Commons License