GENERAL INFO

Title: carbendazim_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251781
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 1.419921
O1 C13 1.336795
O2 C13 1.224276
N3 C6 1.378836
N3 C8 1.354360
N3 H15 1.009470
N4 C7 1.377687
N4 C8 1.354185
N4 H23 1.008383
N5 C13 1.349050
N5 C8 1.307748
C6 C7 1.396691
C6 C9 1.382448
C7 C10 1.382997
C9 C11 1.389594
C9 H16 1.081660
C10 C12 1.389776
C10 H17 1.081686
C11 C12 1.394464
C11 H18 1.081738
C12 H19 1.081761
C14 H22 1.091247
C14 H21 1.091219
C14 H20 1.087600

Solvation input

CPCM Dielectric -0.02802746Eh

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 -663.20797635 Eh
Nuclear Repulsion 847.08268857 Eh
Electronic Energy -1510.29066492 Eh
One Electron Energy -2582.07817560 Eh
Two Electron Energy 1071.78751069 Eh
Potential Energy -1323.69520148 Eh
Kinetic Energy 660.48722513 Eh
Virial Ratio 2.00411931
Dispersion correction -0.007194806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.07624 -1.77246 -1.69622
y -2.12224 2.30742 0.18517
z -0.00237 0.00279 0.00041
μ [Debye] 4.33706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20797635 Eh
Final Single Point Energy -663.21517116
CPCM Dielectric -0.02802746 Eh
Nuclear Repulsion 847.08268857 Eh
Dispersion correction -0.007194806 Eh

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