GENERAL INFO

Title: Chloropicrin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351625
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: CCl3NO2
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 C7 1.732093
Cl2 C7 1.745312
Cl3 C7 1.745685
O4 N6 1.191825
O5 N6 1.195462
N6 C7 1.562441

Solvation input

CPCM Dielectric -0.00388423Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500

Total SCF energy

Value Units
Total Energy -1623.84308894 Eh
Nuclear Repulsion 559.56329053 Eh
Electronic Energy -2183.40637947 Eh
One Electron Energy -3352.08983040 Eh
Two Electron Energy 1168.68345093 Eh
Potential Energy -3245.02267677 Eh
Kinetic Energy 1621.17958784 Eh
Virial Ratio 2.00164294
Dispersion correction -0.001413722 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.93909 3.86283 0.92375
y 0.02945 -0.10788 -0.07843
z 0.45158 -0.53768 -0.08609
μ [Debye] 2.36656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1623.84308894 Eh
Final Single Point Energy -1623.84450266
CPCM Dielectric -0.00388423 Eh
Nuclear Repulsion 559.56329053 Eh
Dispersion correction -0.001413722 Eh

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