GENERAL INFO

Title: Carbendazim_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285425
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 1.445728
C1 H18 1.087135
C1 H17 1.087135
C1 H16 1.083794
O2 C3 1.308021
C3 N5 1.403370
C3 O4 1.201496
N5 C6 1.351860
N5 H19 1.006917
C6 N15 1.335785
C6 N7 1.326654
N7 C9 1.397975
N7 H8 1.012698
C9 C14 1.388508
C9 C10 1.383800
C10 C11 1.382930
C10 H20 1.081056
C11 C12 1.398374
C11 H21 1.081298
C12 C13 1.383202
C12 H22 1.081319
C13 C14 1.383444
C13 H23 1.081262
C14 N15 1.401649
N15 H24 1.005278

Total SCF energy

Value Units
Total Energy -663.57280023 Eh
Nuclear Repulsion 855.89987034 Eh
Electronic Energy -1519.47267057 Eh
One Electron Energy -2583.48423083 Eh
Two Electron Energy 1064.01156026 Eh
Potential Energy -1323.88258139 Eh
Kinetic Energy 660.30978116 Eh
Virial Ratio 2.00494165
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 1.84429 -1.38207 0.46221
y 0.45793 -1.75720 -1.29927
z -0.00104 0.00112 0.00008
μ [Debye] 3.50524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.57280023 Eh
Nuclear Repulsion 855.89987034 Eh
Zero point vibrational energy 0.19410889 Eh
Dispersion correction -0.007689865 Eh

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