GENERAL INFO

Title: T8_ligand_optimization_Singlet_State_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479422
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C48H39N3O21Y
Calculation type: Geometry optimization
Method: DFT ( PBE )

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 C2 1.402465
C1 C6 1.411505
C1 O98 1.363304
C2 C3 1.395769
C2 H7 1.087996
C3 C4 1.394924
C3 O100 1.387782
C4 H8 1.086082
C4 C5 1.409725
C5 O99 1.364322
C5 C6 1.405684
C6 C9 1.486604
C9 C11 1.401500
C9 C10 1.401448
C10 C12 1.396038
C10 H15 1.090250
C11 H16 1.090294
C11 C13 1.395617
C12 N14 1.337086
C12 C17 1.534214
C13 N14 1.336903
C13 C18 1.534378
N14 Y23 2.504207
C17 O19 1.252016
C17 O20 1.274339
C18 O22 1.274108
C18 O21 1.251911
O20 Y23 2.436622
O22 Y23 2.415478
Y23 O43 2.430117
Y23 O65 2.433858
Y23 N24 2.536640
Y23 O67 2.426739
Y23 N46 2.513956
Y23 O45 2.506289
N24 C25 1.337631
N24 C26 1.338526
C25 C40 1.534784
C25 C27 1.396519
C26 C29 1.395430
C26 C41 1.531766
C27 C28 1.400490
C27 H38 1.090193
C28 C30 1.486283
C28 C29 1.401385
C29 H39 1.089978
C30 C32 1.405307
C30 C31 1.412148
C31 C33 1.402388
C31 O83 1.362373
C32 C35 1.409592
C32 O84 1.365223
C33 H36 1.088011
C33 C34 1.395708
C34 O85 1.387555
C34 C35 1.395004
C35 H37 1.086050
C40 O43 1.273393
C40 O42 1.252082
C41 O44 1.261234
C41 O45 1.266569
N46 C51 1.337497
N46 C47 1.337807
C47 C48 1.395713
C47 C62 1.533013
C48 C49 1.399977
C48 H52 1.090741
C49 C50 1.399351
C49 C54 1.489304
C50 C51 1.396856
C50 H53 1.090663
C51 C63 1.532723
C54 C56 1.393700
C54 C55 1.418553
C55 O74 1.344680
C55 C57 1.403106
C56 C59 1.412317
C56 O73 1.375622
C57 C58 1.395714
C57 H60 1.088437
C58 C59 1.397367
C58 O68 1.390111
C59 H61 1.086010
C62 O65 1.275729
C62 O64 1.250890
C63 O67 1.276003
C63 O66 1.250881
O68 C69 1.410878
C69 H72 1.106111
C69 H71 1.106030
C69 H70 1.098683
O73 C79 1.409417
O74 C75 1.424706
C75 H76 1.105231
C75 H77 1.105358
C75 H78 1.104933
C79 H81 1.106713
C79 H82 1.106327
C79 H80 1.097358
O83 C86 1.413476
O84 C90 1.411914
O85 C94 1.413273
C86 H87 1.096047
C86 H89 1.105343
C86 H88 1.105150
C90 H93 1.106088
C90 H92 1.105510
C90 H91 1.096224
C94 H96 1.098298
C94 H97 1.105368
C94 H95 1.105287
O98 C101 1.413086
O99 C109 1.411951
O100 C105 1.413299
C101 H103 1.105147
C101 H104 1.105587
C101 H102 1.096167
C105 H108 1.105274
C105 H106 1.098311
C105 H107 1.105383
C109 H111 1.105577
C109 H110 1.096166
C109 H112 1.106059

Total SCF energy

Value Units
Total Energy -3632.18405163 Eh
Nuclear Repulsion 12035.03881470 Eh
Electronic Energy -15667.22286633 Eh
One Electron Energy -29108.41437501 Eh
Two Electron Energy 13441.19150867 Eh
Potential Energy -7227.12505293 Eh
Kinetic Energy 3594.94100130 Eh
Virial Ratio 2.01035985

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-3

Dipole moment

NUC ELEC TOTAL
x -32.34630 31.13374 -1.21255
y -50.78395 48.32312 -2.46083
z -26.96859 24.79972 -2.16887
μ [Debye] 8.88900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3632.18405163 Eh
Dispersion correction -0.16675823 Eh
Final Single Point Energy -3632.70257583 Eh
Nuclear Repulsion 12035.0388147 Eh

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