GENERAL INFO

Title: Carbendazim_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285424
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 1.449574
C1 H17 1.086633
C1 H18 1.086632
C1 H16 1.084318
O2 C3 1.325077
C3 N5 1.410773
C3 O4 1.188477
N5 C6 1.349297
N5 H19 1.007786
C6 N15 1.336739
C6 N7 1.329142
N7 C9 1.399550
N7 H8 1.007323
C9 C14 1.387768
C9 C10 1.383339
C10 C11 1.383392
C10 H20 1.081144
C11 C12 1.397898
C11 H21 1.081304
C12 C13 1.383504
C12 H22 1.081323
C13 C14 1.383134
C13 H23 1.081247
C14 N15 1.400942
N15 H24 1.005533

Total SCF energy

Value Units
Total Energy -663.56404035 Eh
Nuclear Repulsion 860.89100771 Eh
Electronic Energy -1524.45504806 Eh
One Electron Energy -2593.13083453 Eh
Two Electron Energy 1068.67578647 Eh
Potential Energy -1323.86775173 Eh
Kinetic Energy 660.30371138 Eh
Virial Ratio 2.00493762
Dispersion correction -0.008042666 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.98481 -0.49502 0.48979
y 4.45326 -4.59646 -0.14320
z 0.00023 -0.00022 0.00001
μ [Debye] 1.29707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.56404035 Eh
Nuclear Repulsion 860.89100771 Eh
Zero point vibrational energy 0.19410455 Eh
Dispersion correction -0.008042666 Eh

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