GENERAL INFO

Title: chlozolinate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397522
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 1.722287
Cl2 C19 1.722958
O3 C9 1.422483
O3 C13 1.338348
O4 C17 1.437239
O4 C12 1.321764
O5 C10 1.194762
O6 C12 1.194113
O7 C13 1.185773
N8 C10 1.375430
N8 C14 1.412443
N8 C13 1.396167
C9 C10 1.522456
C9 C12 1.533809
C9 C11 1.511094
C11 H22 1.087756
C11 H24 1.089406
C11 H23 1.087849
C14 C15 1.386212
C14 C16 1.386267
C15 C19 1.384235
C15 H25 1.079944
C16 H26 1.080050
C16 C18 1.383846
C17 H28 1.088659
C17 C21 1.511707
C17 H27 1.091043
C18 C20 1.385226
C19 C20 1.384794
C20 H29 1.080380
C21 H30 1.089453
C21 H32 1.090251
C21 H31 1.088350

Total SCF energy

Value Units
Total Energy -1853.45358473 Eh
Nuclear Repulsion 1966.05157927 Eh
Electronic Energy -3819.50516400 Eh
One Electron Energy -6452.36174090 Eh
Two Electron Energy 2632.85657690 Eh
Potential Energy -3701.95891676 Eh
Kinetic Energy 1848.50533203 Eh
Virial Ratio 2.00267689
Dispersion correction -0.016439124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.44807 33.02736 -0.42071
y -1.28486 1.33477 0.04991
z -5.74492 5.26653 -0.47839
μ [Debye] 1.62426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.45358473 Eh
Final Single Point Energy -1853.47002386
Nuclear Repulsion 1966.05157927 Eh
Dispersion correction -0.016439124 Eh

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