GENERAL INFO

Title: carbendazim_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397149
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9N3O2
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 C13 1.328721
O1 C14 1.421843
O2 C13 1.207019
N3 C6 1.376653
N3 H15 1.006727
N3 C8 1.356581
N4 C7 1.375311
N4 C8 1.296016
N5 C13 1.362402
N5 H23 1.008275
N5 C8 1.378296
C6 C9 1.385371
C6 C7 1.404668
C7 C10 1.390616
C9 C11 1.385055
C9 H16 1.082025
C10 C12 1.383642
C10 H17 1.081423
C11 C12 1.398634
C11 H18 1.081659
C12 H19 1.081841
C14 H20 1.089866
C14 H21 1.089864
C14 H22 1.086092

Total SCF energy

Value Units
Total Energy -663.18890692 Eh
Nuclear Repulsion 845.48146293 Eh
Electronic Energy -1508.67036985 Eh
One Electron Energy -2578.37026267 Eh
Two Electron Energy 1069.69989282 Eh
Potential Energy -1323.70532513 Eh
Kinetic Energy 660.51641821 Eh
Virial Ratio 2.00404606
Dispersion correction -0.007117356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.21455 0.88250 -1.33205
y -2.35906 2.02847 -0.33059
z 0.00521 -0.00470 0.00051
μ [Debye] 3.48852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.18890692 Eh
Final Single Point Energy -663.19602428
Nuclear Repulsion 845.48146293 Eh
Dispersion correction -0.007117356 Eh

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