GENERAL INFO

Title: Dioxacarb_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285367
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 1.458721
C1 H18 1.088272
C1 H17 1.086861
C1 H19 1.085326
N2 C3 1.303986
N2 H20 1.007975
C3 O5 1.314256
C3 O4 1.276495
O4 H30 1.024111
O5 C6 1.426006
C6 C11 1.385567
C6 C7 1.378556
C7 C8 1.385634
C7 H21 1.082109
C8 C9 1.385351
C8 H22 1.081441
C9 C10 1.385681
C9 H23 1.081536
C10 C11 1.388912
C10 H24 1.081310
C11 C12 1.516322
C12 O16 1.446748
C12 O13 1.382524
C12 H25 1.092199
O13 C14 1.423083
C14 C15 1.514483
C14 H26 1.093612
C14 H27 1.086181
C15 O16 1.438314
C15 H29 1.089534
C15 H28 1.087400

Total SCF energy

Value Units
Total Energy -783.09280056 Eh
Nuclear Repulsion 1165.65660568 Eh
Electronic Energy -1948.74940624 Eh
One Electron Energy -3364.03396103 Eh
Two Electron Energy 1415.28455479 Eh
Potential Energy -1562.36890079 Eh
Kinetic Energy 779.27610023 Eh
Virial Ratio 2.00489775
Dispersion correction -0.012833473 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.17143 -1.14792 2.02351
y -3.72095 3.33312 -0.38783
z -4.11815 3.68374 -0.43441
μ [Debye] 5.35212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -783.09280056 Eh
Final Single Point Energy -783.10799865
Nuclear Repulsion 1165.65660568 Eh
Zero point vibrational energy 0.24919757 Eh
Dispersion correction -0.012833473 Eh
Total enthalpy -782.84366836 Eh
Final Gibbs free energy -782.89901566 Eh

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