GENERAL INFO

Title: 24-DB_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378013
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 1.725653
Cl2 C15 1.731696
O3 C9 1.335296
O3 C7 1.422334
O4 C10 1.330291
O4 H25 0.968607
O5 C10 1.206608
C6 C8 1.529894
C6 H16 1.091368
C6 H17 1.092016
C6 C7 1.511197
C7 H18 1.094409
C7 H19 1.095005
C8 C10 1.503791
C8 H21 1.093193
C8 H20 1.090363
C9 C12 1.391576
C9 C11 1.399194
C11 C13 1.381373
C12 C14 1.387565
C12 H22 1.081196
C13 C15 1.386756
C13 H23 1.081345
C14 C15 1.381916
C14 H24 1.081341

Solvation input

CPCM Dielectric -0.02434549Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1533.27813880 Eh
Nuclear Repulsion 1214.42197394 Eh
Electronic Energy -2747.70011274 Eh
One Electron Energy -4520.42496997 Eh
Two Electron Energy 1772.72485723 Eh
Potential Energy -3062.63759116 Eh
Kinetic Energy 1529.35945235 Eh
Virial Ratio 2.00256231
Dispersion correction -0.011996074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.15829 -19.87249 1.28580
y -13.01337 11.14683 -1.86654
z -2.37757 2.65923 0.28166
μ [Debye] 5.80543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.2781388 Eh
Final Single Point Energy -1533.29013487
CPCM Dielectric -0.02434549 Eh
Nuclear Repulsion 1214.42197394 Eh
Dispersion correction -0.011996074 Eh

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