GENERAL INFO

Title: T8_ligand_optimization_Singlet_State_WB97xD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479423
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C48H39N3O21Y
Calculation type: Geometry optimization
Method: DFT ( WB97X-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -3

Bond distances

Atom1 Atom2 Distance
C1 C6 1.410389
C1 C2 1.394553
C1 O98 1.335521
C2 C3 1.389627
C2 H7 1.081001
C3 O100 1.379935
C3 C4 1.388535
C4 C5 1.406814
C4 H8 1.078231
C5 O99 1.366321
C5 C6 1.382280
C6 C9 1.492872
C9 C10 1.391055
C9 C11 1.390657
C10 C12 1.385278
C10 H15 1.083092
C11 H16 1.082887
C11 C13 1.389227
C12 N14 1.326709
C12 C17 1.532406
C13 N14 1.326006
C13 C18 1.535072
N14 Y23 2.486016
C17 O19 1.239071
C17 O20 1.262158
C18 O21 1.238150
C18 O22 1.264092
O20 Y23 2.408418
O22 Y23 2.377506
Y23 O43 2.402749
Y23 N24 2.502647
Y23 N46 2.576339
Y23 O65 2.455425
Y23 O67 2.461350
Y23 O45 2.448475
N24 C25 1.325391
N24 C26 1.326300
C25 C27 1.388350
C25 C40 1.534394
C26 C41 1.531542
C26 C29 1.386182
C27 C28 1.389595
C27 H38 1.082902
C28 C30 1.491641
C28 C29 1.391443
C29 H39 1.082771
C30 C32 1.383329
C30 C31 1.408890
C31 O83 1.337915
C31 C33 1.394355
C32 O84 1.364854
C32 C35 1.406287
C33 H36 1.081180
C33 C34 1.390166
C34 O85 1.379484
C34 C35 1.388242
C35 H37 1.078197
C40 O42 1.238853
C40 O43 1.261909
C41 O44 1.245695
C41 O45 1.257467
N46 C47 1.327779
N46 C51 1.326958
C47 C62 1.531330
C47 C48 1.386832
C48 C49 1.390298
C48 H52 1.082804
C49 C50 1.389495
C49 C54 1.492043
C50 H53 1.082880
C50 C51 1.388341
C51 C63 1.529953
C54 C55 1.408936
C54 C56 1.382626
C55 C57 1.394597
C55 O74 1.335518
C56 C59 1.406534
C56 O73 1.365584
C57 C58 1.389278
C57 H60 1.080872
C58 O68 1.379307
C58 C59 1.388540
C59 H61 1.078070
C62 O65 1.255883
C62 O64 1.245725
C63 O67 1.255483
C63 O66 1.245607
O68 C69 1.404377
C69 H70 1.091518
C69 H72 1.097253
C69 H71 1.097231
O73 C79 1.403229
O74 C75 1.417130
C75 H77 1.097342
C75 H78 1.092502
C75 H76 1.097378
C79 H82 1.097855
C79 H80 1.090191
C79 H81 1.097929
O83 C86 1.415799
O84 C90 1.403447
O85 C94 1.404742
C86 H87 1.092667
C86 H88 1.096895
C86 H89 1.097634
C90 H92 1.098230
C90 H91 1.090127
C90 H93 1.097424
C94 H95 1.097189
C94 H96 1.091574
C94 H97 1.097386
O98 C101 1.417961
O99 C109 1.402855
O100 C105 1.404243
C101 H103 1.097564
C101 H102 1.096973
C101 H104 1.093748
C105 H108 1.097567
C105 H106 1.091627
C105 H107 1.097271
C109 H112 1.097583
C109 H110 1.090347
C109 H111 1.098331

Total SCF energy

Value Units
Total Energy -3637.14488592 Eh
Nuclear Repulsion 12035.03881470 Eh
Electronic Energy -15672.18370062 Eh
One Electron Energy -29108.04725853 Eh
Two Electron Energy 13435.86355791 Eh
Potential Energy -7236.01726488 Eh
Kinetic Energy 3598.87237897 Eh
Virial Ratio 2.01063458

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-3

Dipole moment

NUC ELEC TOTAL
x -89.36569 84.97465 -4.39104
y -22.53037 21.23018 -1.30019
z 53.84489 -51.01532 2.82957
μ [Debye] 13.68285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3637.14488592 Eh
Dispersion correction -0.32188809 Eh
Final Single Point Energy -3637.86996876 Eh
Nuclear Repulsion 12035.0388147 Eh

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