GENERAL INFO

Title: endothall_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375329
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 1.412366
O1 C7 1.418379
O2 C12 1.337214
O2 H22 0.966269
O3 C13 1.336332
O3 H23 0.966848
O4 C12 1.198633
O5 C13 1.200922
C6 C10 1.534551
C6 H14 1.088965
C6 C8 1.552505
C7 C11 1.534877
C7 H15 1.087829
C7 C9 1.540326
C8 H16 1.092387
C8 C12 1.508119
C8 C9 1.539656
C9 C13 1.498885
C9 H17 1.096866
C10 C11 1.544423
C10 H19 1.090197
C10 H18 1.089979
C11 H21 1.089799
C11 H20 1.087915

Total SCF energy

Value Units
Total Energy -687.11172872 Eh
Nuclear Repulsion 875.03821365 Eh
Electronic Energy -1562.14994237 Eh
One Electron Energy -2676.17038145 Eh
Two Electron Energy 1114.02043907 Eh
Potential Energy -1371.51213110 Eh
Kinetic Energy 684.40040238 Eh
Virial Ratio 2.00396161
Dispersion correction -0.010463916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.10615 -2.46698 -0.36083
y 6.79925 -6.68068 0.11857
z -3.61769 2.44440 -1.17329
μ [Debye] 3.13465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.11172872 Eh
Final Single Point Energy -687.12219264
Nuclear Repulsion 875.03821365 Eh
Dispersion correction -0.010463916 Eh

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