GENERAL INFO

Title: Carbofuran_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285416
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H16NO3
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 N2 1.462340
C1 H18 1.088629
C1 H19 1.086227
C1 H17 1.085535
N2 C3 1.296336
N2 H20 1.020512
C3 O4 1.300951
C3 O5 1.297137
O4 H32 0.964909
O5 C6 1.417874
C6 C7 1.385652
C6 C16 1.378394
C7 C8 1.383037
C7 H21 1.081630
C8 C9 1.393774
C8 H22 1.080897
C9 C10 1.377826
C9 H23 1.082145
C10 C11 1.503168
C10 C16 1.386932
C11 C12 1.545201
C11 H24 1.091939
C11 H25 1.089069
C12 C13 1.516704
C12 C14 1.511798
C12 O15 1.490130
C13 H27 1.090810
C13 H26 1.090059
C13 H28 1.089276
C14 H31 1.090455
C14 H30 1.090036
C14 H29 1.089849
O15 C16 1.352417

Total SCF energy

Value Units
Total Energy -747.19631462 Eh
Nuclear Repulsion 1156.72836900 Eh
Electronic Energy -1903.92468362 Eh
One Electron Energy -3294.94262329 Eh
Two Electron Energy 1391.01793967 Eh
Potential Energy -1490.62019700 Eh
Kinetic Energy 743.42388238 Eh
Virial Ratio 2.00507440
Dispersion correction -0.013962258 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.44384 8.96786 1.52402
y -11.59915 11.18237 -0.41678
z -2.47183 2.17048 -0.30135
μ [Debye] 4.08839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -747.19631462 Eh
Nuclear Repulsion 1156.728369 Eh
Zero point vibrational energy 0.27130992 Eh
Dispersion correction -0.013962258 Eh

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