GENERAL INFO

Title: ioxynil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375965
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H3I2NO
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
I1 C7 2.103611
I2 C8 2.095758
O3 C5 1.328342
O3 H14 0.967481
N4 C11 1.153896
C5 C8 1.402669
C5 C7 1.402683
C6 C10 1.393721
C6 C9 1.391619
C6 C11 1.422511
C7 C9 1.382012
C8 C10 1.377851
C9 H12 1.081047
C10 H13 1.081070

Solvation input

CPCM Dielectric -0.02681844Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -994.11627164 Eh
Nuclear Repulsion 838.44359558 Eh
Electronic Energy -1832.55986722 Eh
One Electron Energy -3242.55317690 Eh
Two Electron Energy 1409.99330968 Eh
Potential Energy -1618.07906112 Eh
Kinetic Energy 623.96278948 Eh
Virial Ratio 2.59323006
Dispersion correction -0.005773848 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.24922 -0.63459 -0.88381
y 97.74964 -99.98802 -2.23839
z -0.03848 0.03832 -0.00015
μ [Debye] 6.11697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.11627164 Eh
Final Single Point Energy -994.12204549
CPCM Dielectric -0.02681844 Eh
Nuclear Repulsion 838.44359558 Eh
Dispersion correction -0.005773848 Eh

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