GENERAL INFO

Title: carbendazim_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251784
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 C14 1.414048
O1 C13 1.332075
O2 C13 1.221480
N3 C6 1.378333
N3 C8 1.361770
N3 H15 1.004635
N4 C7 1.378682
N4 C8 1.359845
N4 H23 1.010312
N5 C13 1.357694
N5 C8 1.295778
C6 C7 1.398466
C6 C9 1.380921
C7 C10 1.380928
C9 C11 1.390260
C9 H16 1.081681
C10 C12 1.390271
C10 H17 1.081519
C11 C12 1.390927
C11 H18 1.081250
C12 H19 1.081246
C14 H20 1.091278
C14 H22 1.091185
C14 H21 1.087463

Total SCF energy

Value Units
Total Energy -663.18497044 Eh
Nuclear Repulsion 848.30138297 Eh
Electronic Energy -1511.48635341 Eh
One Electron Energy -2584.11742860 Eh
Two Electron Energy 1072.63107519 Eh
Potential Energy -1323.70687013 Eh
Kinetic Energy 660.52189969 Eh
Virial Ratio 2.00403177
Dispersion correction -0.007174756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09499 -1.01234 -1.10733
y 2.22099 -2.42602 -0.20503
z -0.07075 0.07792 0.00716
μ [Debye] 2.86250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.18497044 Eh
Final Single Point Energy -663.1921452
Nuclear Repulsion 848.30138297 Eh
Dispersion correction -0.007174756 Eh

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