GENERAL INFO

Title: chlorthaldimethyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378550
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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 C11 1.713150
Cl2 C12 1.713461
Cl3 C13 1.713584
Cl4 C14 1.712740
O5 C17 1.433977
O5 C15 1.311053
O6 C18 1.433572
O6 C16 1.311505
O7 C15 1.199441
O8 C16 1.199681
C9 C11 1.385534
C9 C15 1.501271
C9 C13 1.385518
C10 C14 1.386740
C10 C16 1.501007
C10 C12 1.386906
C11 C12 1.389102
C13 C14 1.389290
C17 H20 1.089551
C17 H19 1.089719
C17 H21 1.085669
C18 H24 1.089777
C18 H23 1.085886
C18 H22 1.089480

Solvation input

CPCM Dielectric -0.01982908Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2526.50006687 Eh
Nuclear Repulsion 1917.25121057 Eh
Electronic Energy -4443.75127744 Eh
One Electron Energy -7294.28948648 Eh
Two Electron Energy 2850.53820904 Eh
Potential Energy -5047.78263445 Eh
Kinetic Energy 2521.28256758 Eh
Virial Ratio 2.00206938
Dispersion correction -0.012460008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00629 -0.00463 0.00167
y 0.45963 -0.35577 0.10386
z -7.30415 5.23120 -2.07296
μ [Debye] 5.27565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2526.50006687 Eh
Final Single Point Energy -2526.51252688
CPCM Dielectric -0.01982908 Eh
Nuclear Repulsion 1917.25121057 Eh
Dispersion correction -0.012460008 Eh

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