GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321349
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 H14 0.964612
O1 C2 1.343381
C2 O3 1.201724
C2 C9 1.482390
C4 C20 1.352260
C4 C5 1.448318
C4 H19 1.085065
C5 C6 1.400499
C5 C10 1.400678
C6 C7 1.381668
C6 H11 1.078928
C7 H12 1.082550
C7 C8 1.388135
C8 C9 1.397285
C8 C15 1.495054
C9 C10 1.385421
C10 H13 1.082315
C15 O16 1.198381
C15 O17 1.336608
O17 H18 0.965646
C20 C21 1.483572
C20 C22 1.457295
C21 O26 1.192362
C21 O24 1.374882
C22 C27 1.346357
C22 C23 1.479956
C23 O25 1.189337
C23 O24 1.377513
C27 H34 1.087736
C27 C28 1.453324
C28 C31 1.398385
C28 C29 1.396270
C29 H39 1.082204
C29 C30 1.382982
C30 H38 1.083111
C30 C33 1.386664
C31 H35 1.084943
C31 C32 1.387236
C32 C36 1.497542
C32 C33 1.393464
C33 H37 1.084336
C36 H41 1.092194
C36 H42 1.092202
C36 H40 1.089660

Total SCF energy

Value Units
Total Energy -1334.29353986 Eh
Nuclear Repulsion 2394.81189408 Eh
Electronic Energy -3729.10543394 Eh
One Electron Energy -6578.91747269 Eh
Two Electron Energy 2849.81203875 Eh
Potential Energy -2662.96814519 Eh
Kinetic Energy 1328.67460534 Eh
Virial Ratio 2.00422898
Dispersion correction -0.051608172 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.93340 3.16752 -0.76588
y 1.72473 -2.69939 -0.97466
z 26.15983 -23.59197 2.56786
μ [Debye] 7.24766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1334.29353986 Eh
Nuclear Repulsion 2394.81189408 Eh
Dispersion correction -0.051608172 Eh

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