GENERAL INFO

Title: Dioxacarb_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285368
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H14NO4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.461073
C1 H18 1.088542
C1 H19 1.086145
C1 H17 1.085410
N2 C3 1.297546
N2 H20 1.009410
C3 O5 1.297188
C3 O4 1.296156
O4 H30 0.965055
O5 C6 1.423387
C6 C11 1.385553
C6 C7 1.377998
C7 C8 1.387561
C7 H21 1.082201
C8 C9 1.385761
C8 H22 1.081427
C9 C10 1.387776
C9 H23 1.081658
C10 C11 1.387688
C10 H24 1.080702
C11 C12 1.508697
C12 O16 1.411528
C12 O13 1.391111
C12 H25 1.102557
O13 C14 1.427018
C14 C15 1.530916
C14 H27 1.089600
C14 H26 1.089247
C15 O16 1.424644
C15 H29 1.093459
C15 H28 1.086765

Total SCF energy

Value Units
Total Energy -783.08641103 Eh
Nuclear Repulsion 1173.35211552 Eh
Electronic Energy -1956.43852655 Eh
One Electron Energy -3379.46763638 Eh
Two Electron Energy 1423.02910983 Eh
Potential Energy -1562.36324043 Eh
Kinetic Energy 779.27682940 Eh
Virial Ratio 2.00488861
Dispersion correction -0.013119031 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.95582 0.07637 2.03219
y 4.81009 -4.72186 0.08823
z 5.75370 -5.41837 0.33532
μ [Debye] 5.24005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -783.08641103 Eh
Final Single Point Energy -783.1019707
Nuclear Repulsion 1173.35211552 Eh
Zero point vibrational energy 0.24939515 Eh
Dispersion correction -0.013119031 Eh
Total enthalpy -782.83671039 Eh
Final Gibbs free energy -782.89407903 Eh

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