GENERAL INFO

Title: endothall_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375324
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 1.427600
O1 C7 1.420679
O2 H22 0.970415
O2 C12 1.328227
O3 H23 0.970562
O3 C13 1.328366
O4 C12 1.207816
O5 C13 1.207516
C6 C10 1.531881
C6 H14 1.087749
C6 C8 1.533865
C7 H15 1.088199
C7 C11 1.531458
C7 C9 1.550191
C8 H16 1.094398
C8 C12 1.504460
C8 C9 1.544684
C9 C13 1.500771
C9 H17 1.093763
C10 C11 1.543834
C10 H19 1.089363
C10 H18 1.089637
C11 H21 1.089797
C11 H20 1.089702

Solvation input

CPCM Dielectric -0.04179436Eh

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 -687.13643289 Eh
Nuclear Repulsion 876.36089765 Eh
Electronic Energy -1563.49733054 Eh
One Electron Energy -2679.09511365 Eh
Two Electron Energy 1115.59778311 Eh
Potential Energy -1371.44898815 Eh
Kinetic Energy 684.31255527 Eh
Virial Ratio 2.00412659
Dispersion correction -0.010646761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.44795 -3.00068 1.44726
y 5.79154 -6.45342 -0.66188
z -1.68389 1.74213 0.05824
μ [Debye] 4.04781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.13643289 Eh
Final Single Point Energy -687.14707965
CPCM Dielectric -0.04179436 Eh
Nuclear Repulsion 876.36089765 Eh
Dispersion correction -0.010646761 Eh

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