GENERAL INFO

Title: endothall_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375323
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 1.421882
O1 C7 1.424513
O2 C12 1.328120
O2 H22 0.970207
O3 C13 1.324882
O3 H23 0.970724
O4 C12 1.207807
O5 C13 1.209719
C6 C10 1.530802
C6 H14 1.088681
C6 C8 1.551824
C7 C11 1.532397
C7 H15 1.087964
C7 C9 1.541704
C8 H16 1.091328
C8 C12 1.505242
C8 C9 1.538842
C9 C13 1.497494
C9 H17 1.096431
C10 C11 1.543431
C10 H19 1.089199
C10 H18 1.089859
C11 H21 1.090295
C11 H20 1.088753

Solvation input

CPCM Dielectric -0.04212318Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -687.13559990 Eh
Nuclear Repulsion 874.61274222 Eh
Electronic Energy -1561.74834213 Eh
One Electron Energy -2675.54011407 Eh
Two Electron Energy 1113.79177194 Eh
Potential Energy -1371.45358080 Eh
Kinetic Energy 684.31798089 Eh
Virial Ratio 2.00411741
Dispersion correction -0.010482306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.14581 -2.69884 -0.55304
y 6.74205 -6.61498 0.12707
z -3.82728 1.79125 -2.03603
μ [Debye] 5.37241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.1355999 Eh
Final Single Point Energy -687.14608221
CPCM Dielectric -0.04212318 Eh
Nuclear Repulsion 874.61274222 Eh
Dispersion correction -0.010482306 Eh

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