GENERAL INFO

Title: T22_Ligand_Optimization_Singlet_State_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479476
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C58H34N6O8Y
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 -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.399838
C1 C2 1.394614
C1 H7 1.090193
C2 N6 1.337533
C2 C48 1.531350
C3 C9 1.477835
C3 C4 1.404423
C4 H8 1.089717
C4 C5 1.396629
C5 C20 1.482950
C5 N6 1.345761
N6 Y54 2.602730
C9 C14 1.404951
C9 C10 1.405484
C10 C11 1.393596
C10 H17 1.091251
C11 C12 1.397143
C11 H16 1.091607
C12 C13 1.396787
C12 H19 1.091418
C13 C14 1.394265
C13 H18 1.091680
C14 H15 1.091476
C20 N25 1.339111
C20 C21 1.403438
C21 H27 1.089739
C21 C22 1.391967
C22 H26 1.091335
C22 C23 1.392813
C23 H28 1.090002
C23 C24 1.400997
C24 N25 1.339927
C24 C29 1.482255
C29 C30 1.395941
C29 N34 1.344866
C30 H35 1.089673
C30 C31 1.405103
C31 C32 1.399985
C31 C37 1.477148
C32 C33 1.394390
C32 H36 1.089988
C33 N34 1.338638
C33 C51 1.529593
N34 Y54 2.625346
C37 C42 1.404056
C37 C38 1.406178
C38 C39 1.394844
C38 H45 1.092656
C39 C40 1.396967
C39 H44 1.091648
C40 C41 1.397204
C40 H47 1.091657
C41 H46 1.091447
C41 C42 1.393632
C42 H43 1.091387
C48 O49 1.241174
C48 O50 1.282237
O50 Y54 2.354282
C51 O53 1.245208
C51 O52 1.278522
O52 Y54 2.413630
Y54 N65 2.607398
Y54 O104 2.353356
Y54 N73 2.630737
Y54 O107 2.410826
N55 C56 1.338888
N55 C57 1.339902
C56 C64 1.483045
C56 C60 1.403704
C57 C58 1.400977
C57 C72 1.482130
C58 H63 1.090005
C58 C59 1.392727
C59 C60 1.391753
C59 H62 1.091335
C60 H61 1.089676
C64 N65 1.345902
C64 C69 1.396670
N65 C66 1.337684
C66 C67 1.394663
C66 C102 1.531439
C67 H70 1.090105
C67 C68 1.399836
C68 C91 1.477935
C68 C69 1.404266
C69 H71 1.089708
C72 N73 1.344685
C72 C77 1.396103
N73 C74 1.338553
C74 C75 1.394292
C74 C105 1.529522
C75 H79 1.089948
C75 C76 1.400126
C76 C77 1.405058
C76 C80 1.477017
C77 H78 1.089654
C80 C85 1.404306
C80 C81 1.406178
C81 H86 1.092552
C81 C82 1.394768
C82 H88 1.091636
C82 C83 1.396909
C83 H87 1.091645
C83 C84 1.397198
C84 H90 1.091444
C84 C85 1.393558
C85 H89 1.091371
C91 C92 1.405578
C91 C93 1.404979
C92 H97 1.091288
C92 C94 1.393604
C93 C96 1.394305
C93 H101 1.091460
C94 H99 1.091608
C94 C95 1.397120
C95 C96 1.396754
C95 H98 1.091407
C96 H100 1.091676
C102 O103 1.241233
C102 O104 1.282122
C105 O107 1.278430
C105 O106 1.245300

Total SCF energy

Value Units
Total Energy -3197.18630223 Eh
Nuclear Repulsion 11903.43338404 Eh
Electronic Energy -15100.61968627 Eh
One Electron Energy -28139.57105377 Eh
Two Electron Energy 13038.95136750 Eh
Potential Energy -6356.19660590 Eh
Kinetic Energy 3159.01030367 Eh
Virial Ratio 2.01208480

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.76841 -1.66383 0.10458
y 4.08196 -3.75248 0.32948
z 8.06664 -7.54182 0.52482
μ [Debye] 1.59736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3197.18630223 Eh
Dispersion correction -0.20602913 Eh
Final Single Point Energy -3197.40270824 Eh
Nuclear Repulsion 11903.43338404 Eh

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