GENERAL INFO

Title: Carbendazim_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285423
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H10N3O2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 O2 1.445792
C1 H17 1.087134
C1 H18 1.087133
C1 H16 1.083793
O2 C3 1.308011
C3 N5 1.403401
C3 O4 1.201487
N5 C6 1.351846
N5 H19 1.006916
C6 N7 1.335786
C6 N15 1.326649
N7 C9 1.401668
N7 H8 1.005276
C9 C14 1.388510
C9 C10 1.383440
C10 C11 1.383197
C10 H20 1.081267
C11 C12 1.398350
C11 H21 1.081325
C12 C13 1.382925
C12 H22 1.081303
C13 C14 1.383796
C13 H23 1.081061
C14 N15 1.398002
N15 H24 1.012689

Total SCF energy

Value Units
Total Energy -663.57280497 Eh
Nuclear Repulsion 855.92929562 Eh
Electronic Energy -1519.50210059 Eh
One Electron Energy -2583.54308579 Eh
Two Electron Energy 1064.04098519 Eh
Potential Energy -1323.88294683 Eh
Kinetic Energy 660.31014187 Eh
Virial Ratio 2.00494111
Dispersion correction -0.007689865 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.84405 1.38155 -0.46250
y 0.45810 -1.75723 -1.29913
z 0.00057 -0.00052 0.00005
μ [Debye] 3.50515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.57280497 Eh
Nuclear Repulsion 855.92929562 Eh
Zero point vibrational energy 0.19410898 Eh
Dispersion correction -0.007689865 Eh

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