GENERAL INFO

Title: chlozolinate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270847
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C18 1.722742
Cl2 C19 1.722894
O3 C9 1.413935
O3 C13 1.336532
O4 C17 1.437680
O4 C12 1.315555
O5 C10 1.195252
O6 C12 1.196215
O7 C13 1.184951
N8 C14 1.412988
N8 C13 1.399734
N8 C10 1.373179
C9 C12 1.535048
C9 C10 1.526316
C9 C11 1.515043
C11 H23 1.089664
C11 H22 1.088570
C11 H24 1.086814
C14 C16 1.386861
C14 C15 1.386322
C15 C19 1.384185
C15 H25 1.079749
C16 C18 1.384075
C16 H26 1.079980
C17 C21 1.512309
C17 H27 1.090767
C17 H28 1.088612
C18 C20 1.385383
C19 C20 1.384513
C20 H29 1.080364
C21 H31 1.090204
C21 H32 1.089230
C21 H30 1.088479

Total SCF energy

Value Units
Total Energy -1853.45233922 Eh
Nuclear Repulsion 1957.89298819 Eh
Electronic Energy -3811.34532741 Eh
One Electron Energy -6436.33669683 Eh
Two Electron Energy 2624.99136942 Eh
Potential Energy -3701.95429375 Eh
Kinetic Energy 1848.50195453 Eh
Virial Ratio 2.00267805
Dispersion correction -0.016356433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.09302 33.74982 -1.34319
y 2.69674 -1.88370 0.81303
z -9.49860 8.68500 -0.81360
μ [Debye] 4.49485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.45233922 Eh
Nuclear Repulsion 1957.89298819 Eh
Dispersion correction -0.016356433 Eh

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