GENERAL INFO

Title: carbendazim_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251779
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 1.428481
O1 C13 1.320735
O2 C13 1.211080
N3 C6 1.373617
N3 C8 1.353404
N3 H15 1.008686
N4 C7 1.375876
N4 C8 1.302756
N5 C8 1.372250
N5 C13 1.363049
N5 H23 1.011171
C6 C7 1.404208
C6 C9 1.385859
C7 C10 1.392189
C9 C11 1.386646
C9 H16 1.082207
C10 C12 1.385998
C10 H17 1.082587
C11 C12 1.400054
C11 H18 1.082230
C12 H19 1.082402
C14 H20 1.089675
C14 H21 1.089622
C14 H22 1.086327

Solvation input

CPCM Dielectric -0.02379324Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -663.20886376 Eh
Nuclear Repulsion 845.55580755 Eh
Electronic Energy -1508.76467132 Eh
One Electron Energy -2578.82426791 Eh
Two Electron Energy 1070.05959659 Eh
Potential Energy -1323.69160083 Eh
Kinetic Energy 660.48273707 Eh
Virial Ratio 2.00412748
Dispersion correction -0.007124678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23229 0.48485 -1.74744
y -2.43656 1.91639 -0.52018
z 0.01185 -0.00907 0.00278
μ [Debye] 4.63427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20886376 Eh
Final Single Point Energy -663.21598844
CPCM Dielectric -0.02379324 Eh
Nuclear Repulsion 845.55580755 Eh
Dispersion correction -0.007124678 Eh

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