GENERAL INFO

Title: endothall_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375325
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 1.423759
O1 C7 1.421873
O2 C12 1.327808
O2 H22 0.970205
O3 H23 0.970408
O3 C13 1.328332
O4 C12 1.207927
O5 C13 1.208088
C6 C10 1.532410
C6 H14 1.088070
C6 C8 1.546352
C7 H15 1.088004
C7 C11 1.530366
C7 C9 1.552919
C8 H16 1.092727
C8 C12 1.506538
C8 C9 1.534537
C9 C13 1.500263
C9 H17 1.092682
C10 C11 1.543012
C10 H19 1.089280
C10 H18 1.089751
C11 H21 1.090075
C11 H20 1.089468

Solvation input

CPCM Dielectric -0.03938280Eh

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 -687.13707393 Eh
Nuclear Repulsion 875.08521882 Eh
Electronic Energy -1562.22229275 Eh
One Electron Energy -2676.60719603 Eh
Two Electron Energy 1114.38490329 Eh
Potential Energy -1371.45385972 Eh
Kinetic Energy 684.31678579 Eh
Virial Ratio 2.00412132
Dispersion correction -0.010554391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.46495 -2.94722 0.51773
y 6.93683 -6.32736 0.60947
z -2.17148 1.63560 -0.53588
μ [Debye] 2.44681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.13707393 Eh
Final Single Point Energy -687.14762832
CPCM Dielectric -0.0393828 Eh
Nuclear Repulsion 875.08521882 Eh
Dispersion correction -0.010554391 Eh

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