GENERAL INFO

Title: carbendazim_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251780
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 1.420612
O1 C13 1.336428
O2 C13 1.225511
N3 C6 1.377914
N3 C8 1.352505
N3 H15 1.008509
N4 C7 1.378673
N4 C8 1.352201
N4 H23 1.010339
N5 C13 1.345917
N5 C8 1.310192
C6 C7 1.396489
C6 C9 1.383119
C7 C10 1.382764
C9 C11 1.389374
C9 H16 1.081636
C10 C12 1.389307
C10 H17 1.081601
C11 C12 1.394895
C11 H18 1.081780
C12 H19 1.081764
C14 H21 1.090266
C14 H20 1.090257
C14 H22 1.088375

Solvation input

CPCM Dielectric -0.03050719Eh

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 -663.20559391 Eh
Nuclear Repulsion 851.27653966 Eh
Electronic Energy -1514.48213357 Eh
One Electron Energy -2590.24276391 Eh
Two Electron Energy 1075.76063034 Eh
Potential Energy -1323.69490221 Eh
Kinetic Energy 660.48930830 Eh
Virial Ratio 2.00411254
Dispersion correction -0.007286291 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.54190 -0.53444 -2.07634
y -4.44338 2.38641 -2.05697
z -0.00745 0.00359 -0.00386
μ [Debye] 7.42898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20559391 Eh
CPCM Dielectric -0.03050719 Eh
Nuclear Repulsion 851.27653966 Eh
Dispersion correction -0.007286291 Eh

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