GENERAL INFO

Title: chloramben_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377922
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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 C8 1.730513
Cl2 C11 1.729291
O3 H17 0.970292
O3 C12 1.317222
O4 C12 1.206740
N5 C7 1.362257
N5 H15 1.006473
N5 H16 1.005668
C6 C8 1.393638
C6 C12 1.492721
C6 C9 1.392176
C7 C10 1.398953
C7 C8 1.407332
C9 C11 1.381466
C9 H13 1.080187
C10 H14 1.082537
C10 C11 1.378278

Solvation input

CPCM Dielectric -0.02247028Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1395.46506163 Eh
Nuclear Repulsion 861.49679320 Eh
Electronic Energy -2256.96185483 Eh
One Electron Energy -3629.96659271 Eh
Two Electron Energy 1373.00473788 Eh
Potential Energy -2787.68762474 Eh
Kinetic Energy 1392.22256310 Eh
Virial Ratio 2.00232901
Dispersion correction -0.006544313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.68056 1.14013 -0.54043
y 3.23886 -1.50286 1.73600
z 0.24132 -0.16586 0.07546
μ [Debye] 4.62542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.46506163 Eh
Final Single Point Energy -1395.47160595
CPCM Dielectric -0.02247028 Eh
Nuclear Repulsion 861.4967932 Eh
Dispersion correction -0.006544313 Eh

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