GENERAL INFO

Title: vinclozolin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270755
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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 C15 1.725921
Cl2 C16 1.725993
O3 C7 1.438842
O3 C10 1.326111
O4 C8 1.201394
O5 C10 1.196846
N6 C11 1.413703
N6 C10 1.385955
N6 C8 1.374104
C7 C8 1.517688
C7 C9 1.517531
C7 C12 1.509336
C9 H21 1.090549
C9 H20 1.089343
C9 H19 1.089033
C11 C14 1.386472
C11 C13 1.386439
C12 C17 1.325022
C12 H22 1.084421
C13 C16 1.384242
C13 H23 1.081264
C14 C15 1.384147
C14 H24 1.080848
C15 C18 1.385524
C16 C18 1.385074
C17 H26 1.082371
C17 H25 1.081601
C18 H27 1.081018

Solvation input

CPCM Dielectric -0.02908674Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1663.64048737 Eh
Nuclear Repulsion 1519.65628958 Eh
Electronic Energy -3183.29677695 Eh
One Electron Energy -5302.16864656 Eh
Two Electron Energy 2118.87186961 Eh
Potential Energy -3322.93844285 Eh
Kinetic Energy 1659.29795548 Eh
Virial Ratio 2.00261709
Dispersion correction -0.013590805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.50182 27.14104 -1.36078
y 2.69691 -2.06277 0.63414
z 2.83743 -2.38323 0.45420
μ [Debye] 3.98678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.64048737 Eh
CPCM Dielectric -0.02908674 Eh
Nuclear Repulsion 1519.65628958 Eh
Dispersion correction -0.013590805 Eh

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