GENERAL INFO

Title: chloranocryl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402931
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 1.722717
Cl2 C11 1.721327
O3 C8 1.219161
N4 C5 1.392984
N4 H15 1.008735
N4 C8 1.359683
C5 C6 1.393502
C5 C7 1.397219
C6 C9 1.387069
C6 H16 1.076738
C7 C10 1.379144
C7 H17 1.082962
C8 C12 1.498059
C9 C11 1.387452
C10 C11 1.387026
C10 H18 1.081244
C12 C13 1.499392
C12 C14 1.331555
C13 H21 1.088668
C13 H20 1.092788
C13 H19 1.092858
C14 H22 1.082236
C14 H23 1.081369

Solvation input

CPCM Dielectric -0.02215202Eh

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 -1436.93984163 Eh
Nuclear Repulsion 1020.62954456 Eh
Electronic Energy -2457.56938619 Eh
One Electron Energy -3999.28055837 Eh
Two Electron Energy 1541.71117218 Eh
Potential Energy -2870.30794092 Eh
Kinetic Energy 1433.36809929 Eh
Virial Ratio 2.00249185
Dispersion correction -0.008609464 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.83576 31.74768 -2.08808
y 7.55229 -5.02936 2.52293
z 0.83301 -0.56535 0.26766
μ [Debye] 8.35200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93984163 Eh
Final Single Point Energy -1436.94845109
CPCM Dielectric -0.02215202 Eh
Nuclear Repulsion 1020.62954456 Eh
Dispersion correction -0.008609464 Eh

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