GENERAL INFO

Title: quintozene_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397621
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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 C10 1.705695
Cl2 C11 1.705697
Cl3 C12 1.703304
Cl4 C13 1.703298
Cl5 C14 1.702488
O6 N8 1.202796
O7 N8 1.202622
N8 C9 1.459386
C9 C11 1.385368
C9 C10 1.385347
C10 C13 1.390671
C11 C12 1.390677
C12 C14 1.391814
C13 C14 1.391820

Solvation input

CPCM Dielectric -0.00885375Eh

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

Total SCF energy

Value Units
Total Energy -2734.80376302 Eh
Nuclear Repulsion 1506.68668812 Eh
Electronic Energy -4241.49045113 Eh
One Electron Energy -6767.13432531 Eh
Two Electron Energy 2525.64387418 Eh
Potential Energy -5464.90333040 Eh
Kinetic Energy 2730.09956738 Eh
Virial Ratio 2.00172309
Dispersion correction -0.007139268 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.12078 6.49707 1.37629
y -0.00157 0.00300 0.00144
z -0.00027 -0.00119 -0.00146
μ [Debye] 3.49825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2734.80376302 Eh
Final Single Point Energy -2734.81090229
CPCM Dielectric -0.00885375 Eh
Nuclear Repulsion 1506.68668812 Eh
Dispersion correction -0.007139268 Eh

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