GENERAL INFO

Title: ZOXAZOLAMINE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285742
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H6ClN2O
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 O12 1.391437
C1 C2 1.388235
C1 C6 1.377214
C2 N11 1.405116
C2 C3 1.386852
C3 C4 1.382542
C3 H8 1.080191
C4 Cl16 1.719414
C4 C5 1.403789
C5 C6 1.382488
C5 H9 1.081101
C6 H10 1.080173
C7 N13 1.453756
C7 O12 1.326360
C7 N11 1.263596
N13 H17 1.023997
N13 H15 1.023996
N13 H14 1.023907

Total SCF energy

Value Units
Total Energy -915.06071487 Eh
Nuclear Repulsion 651.91889861 Eh
Electronic Energy -1566.97961348 Eh
One Electron Energy -2532.40566210 Eh
Two Electron Energy 965.42604862 Eh
Potential Energy -1827.20009579 Eh
Kinetic Energy 912.13938092 Eh
Virial Ratio 2.00320273
Dispersion correction -0.005208902 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.88118 7.90092 -5.98026
y 1.87969 -1.81152 0.06817
z 0.00027 -0.00020 0.00007
μ [Debye] 15.20159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -915.06071487 Eh
Final Single Point Energy -915.06767539
Nuclear Repulsion 651.91889861 Eh
Zero point vibrational energy 0.12876386 Eh
Dispersion correction -0.005208902 Eh
Total enthalpy -914.92933133 Eh
Final Gibbs free energy -914.97300305 Eh

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