GENERAL INFO

Title: endothall_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375328
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
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
O1 C6 1.421712
O1 C7 1.419614
O2 C12 1.327268
O2 H22 0.969799
O3 H23 0.970354
O3 C13 1.327660
O4 C12 1.205595
O5 C13 1.205942
C6 C10 1.533555
C6 H14 1.088569
C6 C8 1.546948
C7 H15 1.088525
C7 C11 1.531551
C7 C9 1.552953
C8 H16 1.093008
C8 C12 1.507629
C8 C9 1.534564
C9 C13 1.500996
C9 H17 1.093202
C10 C11 1.543236
C10 H19 1.089700
C10 H18 1.090091
C11 H21 1.090361
C11 H20 1.089744

Solvation input

CPCM Dielectric -0.03215756Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -687.13661333 Eh
Nuclear Repulsion 875.33067940 Eh
Electronic Energy -1562.46729272 Eh
One Electron Energy -2677.04315788 Eh
Two Electron Energy 1114.57586516 Eh
Potential Energy -1371.46888340 Eh
Kinetic Energy 684.33227007 Eh
Virial Ratio 2.00409793
Dispersion correction -0.010557844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.47330 -2.98595 0.48735
y 6.94000 -6.36478 0.57522
z -2.16900 1.67094 -0.49806
μ [Debye] 2.29670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.13661333 Eh
Final Single Point Energy -687.14717117
CPCM Dielectric -0.03215756 Eh
Nuclear Repulsion 875.3306794 Eh
Dispersion correction -0.010557844 Eh

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