GENERAL INFO

Title: endothall_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375326
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 1.419641
O1 C7 1.422805
O2 C12 1.327651
O2 H22 0.969966
O3 C13 1.325288
O3 H23 0.970481
O4 C12 1.205548
O5 C13 1.207316
C6 C10 1.531698
C6 H14 1.089127
C6 C8 1.551680
C7 C11 1.533215
C7 H15 1.088251
C7 C9 1.541941
C8 H16 1.091785
C8 C12 1.507065
C8 C9 1.539369
C9 C13 1.498535
C9 H17 1.096788
C10 C11 1.543689
C10 H19 1.089656
C10 H18 1.090277
C11 H21 1.090304
C11 H20 1.088903

Solvation input

CPCM Dielectric -0.03412943Eh

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 -687.13496884 Eh
Nuclear Repulsion 874.77800772 Eh
Electronic Energy -1561.91297656 Eh
One Electron Energy -2675.83000404 Eh
Two Electron Energy 1113.91702748 Eh
Potential Energy -1371.46615395 Eh
Kinetic Energy 684.33118511 Eh
Virial Ratio 2.00409712
Dispersion correction -0.010480692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.14724 -2.67000 -0.52276
y 6.75020 -6.61720 0.13300
z -3.83064 1.93568 -1.89496
μ [Debye] 5.00795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.13496884 Eh
Final Single Point Energy -687.14544953
CPCM Dielectric -0.03412943 Eh
Nuclear Repulsion 874.77800772 Eh
Dispersion correction -0.010480692 Eh

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