GENERAL INFO

Title: Carbofuran_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285417
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 1.458877
C1 H18 1.088561
C1 H17 1.086078
C1 H19 1.086009
N2 C3 1.307136
N2 H20 1.007095
C3 O5 1.306406
C3 O4 1.278568
O4 H32 1.018628
O5 C6 1.410813
C6 C7 1.384886
C6 C16 1.378561
C7 C8 1.384460
C7 H21 1.081502
C8 C9 1.392288
C8 H22 1.080984
C9 C10 1.379298
C9 H23 1.081964
C10 C11 1.503288
C10 C16 1.382288
C11 C12 1.543344
C11 H25 1.091548
C11 H24 1.089093
C12 C14 1.516668
C12 C13 1.510127
C12 O15 1.501975
C13 H26 1.090088
C13 H28 1.089680
C13 H27 1.089097
C14 H31 1.091292
C14 H30 1.090345
C14 H29 1.089716
O15 C16 1.364317

Total SCF energy

Value Units
Total Energy -747.20352761 Eh
Nuclear Repulsion 1155.71198739 Eh
Electronic Energy -1902.91551500 Eh
One Electron Energy -3292.90333959 Eh
Two Electron Energy 1389.98782458 Eh
Potential Energy -1490.63345880 Eh
Kinetic Energy 743.42993119 Eh
Virial Ratio 2.00507593
Dispersion correction -0.013731538 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.24760 -4.90428 -1.65668
y -10.38925 10.15515 -0.23410
z 2.51978 -2.38058 0.13920
μ [Debye] 4.26747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -747.20352761 Eh
Nuclear Repulsion 1155.71198739 Eh
Zero point vibrational energy 0.27067271 Eh
Dispersion correction -0.013731538 Eh

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