GENERAL INFO

Title: vinclozolin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397392
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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 C15 1.722706
Cl2 C16 1.722658
O3 C10 1.332222
O3 C7 1.432105
O4 C8 1.197316
O5 C10 1.187032
N6 C10 1.398519
N6 C11 1.412881
N6 C8 1.377479
C7 C9 1.520786
C7 C12 1.506684
C7 C8 1.518759
C9 H20 1.088010
C9 H19 1.090603
C9 H21 1.089371
C11 C13 1.387120
C11 C14 1.387558
C12 H22 1.085213
C12 C17 1.324126
C13 H23 1.079457
C13 C16 1.384115
C14 C15 1.383652
C14 H24 1.079639
C15 C18 1.385144
C16 C18 1.384462
C17 H26 1.080962
C17 H25 1.080886
C18 H27 1.080344

Total SCF energy

Value Units
Total Energy -1663.63047324 Eh
Nuclear Repulsion 1521.08999490 Eh
Electronic Energy -3184.72046814 Eh
One Electron Energy -5305.23504907 Eh
Two Electron Energy 2120.51458093 Eh
Potential Energy -3322.99244738 Eh
Kinetic Energy 1659.36197414 Eh
Virial Ratio 2.00257237
Dispersion correction -0.013464747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.22394 27.17656 -1.04738
y 3.17074 -2.62417 0.54657
z -0.01692 -0.10449 -0.12141
μ [Debye] 3.01874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.63047324 Eh
Final Single Point Energy -1663.64393799
Nuclear Repulsion 1521.0899949 Eh
Dispersion correction -0.013464747 Eh

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