GENERAL INFO

Title: carbendazim_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251778
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C9H9N3O2
Calculation type: Single point
Method:

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 1.427934
O1 C13 1.321455
O2 C13 1.210436
N3 C6 1.374594
N3 C8 1.353746
N3 H15 1.008603
N4 C7 1.375206
N4 C8 1.302651
N5 C8 1.372051
N5 C13 1.362901
N5 H23 1.011102
C6 C7 1.404503
C6 C9 1.386023
C7 C10 1.392042
C9 C11 1.386783
C9 H16 1.082179
C10 C12 1.385707
C10 H17 1.082505
C11 C12 1.399910
C11 H18 1.082187
C12 H19 1.082392
C14 H21 1.089833
C14 H22 1.089819
C14 H20 1.086379

Solvation input

CPCM Dielectric -0.02380033Eh

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 -663.20873716 Eh
Nuclear Repulsion 845.08482276 Eh
Electronic Energy -1508.29355991 Eh
One Electron Energy -2577.88244267 Eh
Two Electron Energy 1069.58888275 Eh
Potential Energy -1323.68930292 Eh
Kinetic Energy 660.48056576 Eh
Virial Ratio 2.00413059
Dispersion correction -0.007131985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23330 0.50877 -1.72453
y -2.34385 1.82909 -0.51475
z 0.04071 -0.00578 0.03493
μ [Debye] 4.57536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20873716 Eh
CPCM Dielectric -0.02380033 Eh
Nuclear Repulsion 845.08482276 Eh
Dispersion correction -0.007131985 Eh

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