GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321346
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

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 C2 1.340511
O1 H17 0.965870
C2 O3 1.196607
C2 C11 1.498011
C4 C22 1.485120
C4 C6 1.344383
C4 C5 1.457194
C5 C23 1.478807
C5 C24 1.355603
C6 C7 1.456952
C6 H13 1.087337
C7 C8 1.395690
C7 C12 1.396122
C8 C9 1.381032
C8 H14 1.083201
C9 H15 1.081108
C9 C10 1.391651
C10 C18 1.479678
C10 C11 1.397562
C11 C12 1.382295
C12 H16 1.082679
C18 O19 1.202846
C18 O20 1.342057
O20 H21 0.964600
C22 O31 1.370195
C22 O32 1.189565
C23 O33 1.191602
C23 O31 1.382218
C24 C25 1.443210
C24 H35 1.083966
C25 C26 1.406663
C25 C27 1.400527
C26 H34 1.085020
C26 C29 1.383296
C27 C28 1.382728
C27 H36 1.078642
C28 H37 1.083074
C28 C30 1.387049
C29 C30 1.393891
C29 C39 1.497940
C30 H38 1.084714
C39 H42 1.092276
C39 H40 1.089895
C39 H41 1.092437

Total SCF energy

Value Units
Total Energy -1334.06424285 Eh
Nuclear Repulsion 2481.98536043 Eh
Electronic Energy -3816.04960328 Eh
One Electron Energy -6752.57098659 Eh
Two Electron Energy 2936.52138331 Eh
Potential Energy -2664.45877870 Eh
Kinetic Energy 1330.39453585 Eh
Virial Ratio 2.00275836
Dispersion correction -0.053251741 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.43159 -11.53183 1.89975
y -14.23433 12.36688 -1.86744
z 6.26567 -7.11206 -0.84639
μ [Debye] 7.10467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1334.06424285 Eh
Final Single Point Energy -1334.3460075
Nuclear Repulsion 2481.98536043 Eh
Dispersion correction -0.053251741 Eh

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