GENERAL INFO

Title: bifenox_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291891
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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 C17 1.716744
Cl2 C21 1.723167
O3 C15 1.362568
O3 C10 1.354711
O4 C22 1.422989
O4 C16 1.323756
O5 C16 1.196434
O6 N8 1.207207
O7 N8 1.205870
N8 C11 1.454142
C9 C16 1.497514
C9 C11 1.392980
C9 C12 1.381249
C10 C12 1.391118
C10 C13 1.388021
C11 C14 1.381887
C12 H23 1.081921
C13 C14 1.383369
C13 H24 1.081334
C14 H25 1.080419
C15 C17 1.391363
C15 C18 1.384494
C17 C19 1.385028
C18 C20 1.384906
C18 H26 1.082075
C19 C21 1.385726
C19 H27 1.080613
C20 C21 1.385985
C20 H28 1.080549
C22 H30 1.089714
C22 H31 1.089705
C22 H29 1.086055

Total SCF energy

Value Units
Total Energy -1890.19327903 Eh
Nuclear Repulsion 1984.44986739 Eh
Electronic Energy -3874.64314643 Eh
One Electron Energy -6538.24597856 Eh
Two Electron Energy 2663.60283213 Eh
Potential Energy -3775.38644236 Eh
Kinetic Energy 1885.19316333 Eh
Virial Ratio 2.00265231
Dispersion correction -0.015447074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.92874 -19.40537 -1.47663
y -4.68448 4.72096 0.03647
z -6.02948 6.17590 0.14641
μ [Debye] 3.77285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1890.19327903 Eh
Nuclear Repulsion 1984.44986739 Eh
Dispersion correction -0.015447074 Eh

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