GENERAL INFO

Title: ioxynil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375966
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 2.103703
I2 C8 2.094188
O3 C5 1.325410
O3 H14 0.967595
N4 C11 1.152001
C5 C8 1.402592
C5 C7 1.402616
C6 C10 1.393838
C6 C9 1.391580
C6 C11 1.423636
C7 C9 1.382228
C8 C10 1.377639
C9 H12 1.081303
C10 H13 1.081285

Solvation input

CPCM Dielectric -0.02314884Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -994.11515619 Eh
Nuclear Repulsion 838.78933460 Eh
Electronic Energy -1832.90449079 Eh
One Electron Energy -3243.29133197 Eh
Two Electron Energy 1410.38684117 Eh
Potential Energy -1618.09668683 Eh
Kinetic Energy 623.98153064 Eh
Virial Ratio 2.59318042
Dispersion correction -0.005779162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.02291 -0.86487 -0.84196
y 97.94272 -100.11738 -2.17466
z -0.00389 0.00377 -0.00013
μ [Debye] 5.92737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.11515619 Eh
Final Single Point Energy -994.12093536
CPCM Dielectric -0.02314884 Eh
Nuclear Repulsion 838.7893346 Eh
Dispersion correction -0.005779162 Eh

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