GENERAL INFO

Title: endothall_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375330
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 1.419620
O1 C7 1.410613
O2 H22 0.966465
O2 C12 1.337336
O3 H23 0.966471
O3 C13 1.336438
O4 C12 1.199003
O5 C13 1.200180
C6 C10 1.535225
C6 H14 1.087605
C6 C8 1.537073
C7 H15 1.088925
C7 C11 1.534531
C7 C9 1.554253
C8 H16 1.095035
C8 C12 1.508165
C8 C9 1.542888
C9 C13 1.502109
C9 H17 1.092392
C10 C11 1.544263
C10 H19 1.089785
C10 H18 1.089701
C11 H21 1.089921
C11 H20 1.089376

Total SCF energy

Value Units
Total Energy -687.11281072 Eh
Nuclear Repulsion 876.29174060 Eh
Electronic Energy -1563.40455132 Eh
One Electron Energy -2678.67100428 Eh
Two Electron Energy 1115.26645296 Eh
Potential Energy -1371.50962731 Eh
Kinetic Energy 684.39681659 Eh
Virial Ratio 2.00396845
Dispersion correction -0.010596658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.36042 -3.44658 0.91385
y 5.70952 -6.13786 -0.42834
z -1.51030 1.62950 0.11920
μ [Debye] 2.58314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.11281072 Eh
Final Single Point Energy -687.12340738
Nuclear Repulsion 876.2917406 Eh
Dispersion correction -0.010596658 Eh

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