GENERAL INFO

Title: chloranocryl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402932
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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 C9 1.722469
Cl2 C11 1.721321
O3 C8 1.217832
N4 C5 1.392338
N4 C8 1.359518
N4 H15 1.008718
C5 C6 1.393229
C5 C7 1.397062
C6 H16 1.077267
C6 C9 1.387160
C7 C10 1.378915
C7 H17 1.083014
C8 C12 1.494959
C9 C11 1.387518
C10 C11 1.387066
C10 H18 1.081368
C12 C14 1.331849
C12 C13 1.495502
C13 H20 1.088879
C13 H21 1.091889
C13 H19 1.090749
C14 H23 1.083121
C14 H22 1.082589

Solvation input

CPCM Dielectric -0.02038436Eh

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 -1436.93943224 Eh
Nuclear Repulsion 1019.23202523 Eh
Electronic Energy -2456.17145747 Eh
One Electron Energy -3996.44329613 Eh
Two Electron Energy 1540.27183865 Eh
Potential Energy -2870.31234906 Eh
Kinetic Energy 1433.37291682 Eh
Virial Ratio 2.00248820
Dispersion correction -0.008678479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.04962 32.15529 -1.89433
y 5.95930 -3.51325 2.44606
z -1.00554 0.94395 -0.06158
μ [Debye] 7.86540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93943224 Eh
Final Single Point Energy -1436.94811072
CPCM Dielectric -0.02038436 Eh
Nuclear Repulsion 1019.23202523 Eh
Dispersion correction -0.008678479 Eh

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