GENERAL INFO

Title: chloranocryl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402933
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 1.721597
Cl2 C11 1.721278
O3 C8 1.218959
N4 C5 1.393416
N4 C8 1.359963
N4 H15 1.008798
C5 C6 1.395641
C5 C7 1.396026
C6 H16 1.082991
C6 C9 1.382103
C7 C10 1.384163
C7 H17 1.076100
C8 C12 1.498274
C9 C11 1.389644
C10 C11 1.384332
C10 H18 1.081552
C12 C14 1.331623
C12 C13 1.499318
C13 H19 1.092807
C13 H20 1.088627
C13 H21 1.092764
C14 H22 1.082243
C14 H23 1.081452

Solvation input

CPCM Dielectric -0.02093807Eh

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 -1436.93955797 Eh
Nuclear Repulsion 1015.69891902 Eh
Electronic Energy -2452.63847699 Eh
One Electron Energy -3989.14039269 Eh
Two Electron Energy 1536.50191570 Eh
Potential Energy -2870.30645125 Eh
Kinetic Energy 1433.36689328 Eh
Virial Ratio 2.00249250
Dispersion correction -0.008579529 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.22390 31.74547 -1.47843
y -2.34564 0.66860 -1.67704
z -0.28656 0.57672 0.29017
μ [Debye] 5.73028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93955797 Eh
Final Single Point Energy -1436.9481375
CPCM Dielectric -0.02093807 Eh
Nuclear Repulsion 1015.69891902 Eh
Dispersion correction -0.008579529 Eh

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