GENERAL INFO

Title: Carbofuran_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285415
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 1.462339
C1 H19 1.088628
C1 H18 1.086228
C1 H17 1.085534
N2 C3 1.296335
N2 H20 1.020513
C3 O4 1.300951
C3 O5 1.297139
O4 H32 0.964910
O5 C6 1.417874
C6 C7 1.385652
C6 C16 1.378395
C7 C8 1.383037
C7 H21 1.081630
C8 C9 1.393774
C8 H22 1.080898
C9 C10 1.377826
C9 H23 1.082144
C10 C11 1.503168
C10 C16 1.386931
C11 C12 1.545202
C11 H25 1.091938
C11 H24 1.089069
C12 C14 1.516703
C12 C13 1.511799
C12 O15 1.490130
C13 H27 1.090455
C13 H28 1.090037
C13 H26 1.089850
C14 H31 1.090809
C14 H29 1.090059
C14 H30 1.089276
O15 C16 1.352417

Total SCF energy

Value Units
Total Energy -747.19631324 Eh
Nuclear Repulsion 1156.72745543 Eh
Electronic Energy -1903.92376866 Eh
One Electron Energy -3294.94095226 Eh
Two Electron Energy 1391.01718359 Eh
Potential Energy -1490.62024591 Eh
Kinetic Energy 743.42393268 Eh
Virial Ratio 2.00507433
Dispersion correction -0.013962319 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.44259 -8.96663 -1.52404
y -11.60036 11.18372 -0.41664
z -2.47065 2.16931 -0.30134
μ [Debye] 4.08835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -747.19631324 Eh
Nuclear Repulsion 1156.72745543 Eh
Zero point vibrational energy 0.27130991 Eh
Dispersion correction -0.013962319 Eh

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