GENERAL INFO

Title: endothall_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375331
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 1.415784
O1 C7 1.413844
O2 C12 1.337000
O2 H22 0.966230
O3 H23 0.966429
O3 C13 1.336677
O4 C12 1.198983
O5 C13 1.200486
C6 C10 1.536698
C6 H14 1.088313
C6 C8 1.546190
C7 H15 1.088352
C7 C11 1.533812
C7 C9 1.552684
C8 H16 1.093442
C8 C12 1.508778
C8 C9 1.534047
C9 C13 1.501096
C9 H17 1.093438
C10 C11 1.543621
C10 H19 1.089747
C10 H18 1.089791
C11 H21 1.089985
C11 H20 1.089475

Total SCF energy

Value Units
Total Energy -687.11437683 Eh
Nuclear Repulsion 875.82018155 Eh
Electronic Energy -1562.93455838 Eh
One Electron Energy -2677.75235571 Eh
Two Electron Energy 1114.81779733 Eh
Potential Energy -1371.51473086 Eh
Kinetic Energy 684.40035403 Eh
Virial Ratio 2.00396555
Dispersion correction -0.010553044 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.50837 -3.15392 0.35446
y 6.94685 -6.47763 0.46921
z -2.13226 1.81625 -0.31601
μ [Debye] 1.69685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.11437683 Eh
Final Single Point Energy -687.12492988
Nuclear Repulsion 875.82018155 Eh
Dispersion correction -0.010553044 Eh

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