GENERAL INFO

Title: T8_ligand_optimization_Singlet_State_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479420
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C48H39N3O21Y
Calculation type: Geometry optimization
Method: DFT ( B3LYP )

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 1.395899
C1 C6 1.404106
C1 O98 1.355382
C2 C3 1.388937
C2 H7 1.078850
C3 C4 1.387934
C3 O100 1.380325
C4 H8 1.076420
C4 C5 1.403357
C5 O99 1.356680
C5 C6 1.397678
C6 C9 1.485894
C9 C11 1.393701
C9 C10 1.393882
C10 C12 1.388998
C10 H15 1.080429
C11 H16 1.080354
C11 C13 1.388836
C12 N14 1.328798
C12 C17 1.532810
C13 N14 1.328959
C13 C18 1.533640
N14 Y23 2.500701
C17 O20 1.262712
C17 O19 1.242096
C18 O22 1.262985
C18 O21 1.242060
O20 Y23 2.431251
O22 Y23 2.420149
Y23 O65 2.429351
Y23 N24 2.533155
Y23 O43 2.441452
Y23 N46 2.516585
Y23 O67 2.410961
Y23 O45 2.509211
N24 C25 1.329513
N24 C26 1.330605
C25 C40 1.535208
C25 C27 1.390929
C26 C29 1.388652
C26 C41 1.531045
C27 H38 1.080934
C27 C28 1.391134
C28 C30 1.487462
C28 C29 1.392259
C29 H39 1.080842
C30 C32 1.391836
C30 C31 1.404723
C31 C33 1.395617
C31 O83 1.350032
C32 C35 1.404578
C32 O84 1.361155
C33 H36 1.079070
C33 C34 1.389399
C34 O85 1.380508
C34 C35 1.388717
C35 H37 1.076441
C40 O42 1.242107
C40 O43 1.262617
C41 O44 1.250445
C41 O45 1.255796
N46 C51 1.328427
N46 C47 1.329299
C47 C48 1.387940
C47 C62 1.531308
C48 C49 1.392993
C48 H52 1.081114
C49 C50 1.391867
C49 C54 1.488533
C50 H53 1.081156
C50 C51 1.390597
C51 C63 1.532264
C54 C56 1.385616
C54 C55 1.411450
C55 O74 1.337142
C55 C57 1.396128
C56 O73 1.367653
C56 C59 1.406392
C57 C58 1.389470
C57 H60 1.079305
C58 C59 1.389826
C58 O68 1.382461
C59 H61 1.076337
C62 O65 1.264050
C62 O64 1.241877
C63 O66 1.240701
C63 O67 1.265453
O68 C69 1.405387
C69 H72 1.096683
C69 H71 1.096779
C69 H70 1.090331
O73 C79 1.403824
O74 C75 1.418459
C75 H76 1.096619
C75 H78 1.093078
C75 H77 1.096361
C79 H82 1.097303
C79 H81 1.097296
C79 H80 1.088879
O83 C86 1.409272
O84 C90 1.405584
O85 C94 1.407054
C86 H87 1.087426
C86 H88 1.096412
C86 H89 1.095891
C90 H92 1.096673
C90 H91 1.088163
C90 H93 1.097188
C94 H96 1.090028
C94 H97 1.096309
C94 H95 1.096212
O98 C101 1.407160
O99 C109 1.406029
O100 C105 1.407495
C101 H104 1.096622
C101 H102 1.087794
C101 H103 1.095995
C105 H108 1.096101
C105 H106 1.089963
C105 H107 1.096089
C109 H111 1.096451
C109 H110 1.087730
C109 H112 1.097023

Total SCF energy

Value Units
Total Energy -3634.29753798 Eh
Nuclear Repulsion 12035.03881470 Eh
Electronic Energy -15669.33635268 Eh
One Electron Energy -29109.53974667 Eh
Two Electron Energy 13440.20339399 Eh
Potential Energy -7230.23068763 Eh
Kinetic Energy 3595.93314965 Eh
Virial Ratio 2.01066883

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-3

Dipole moment

NUC ELEC TOTAL
x -24.81326 24.00446 -0.80880
y -56.81588 54.06467 -2.75121
z -2.25124 1.47338 -0.77786
μ [Debye] 7.55234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3634.29753798 Eh
Dispersion correction -0.28291069 Eh
Final Single Point Energy -3634.95924445 Eh
Nuclear Repulsion 12035.0388147 Eh

Report data Creative Commons License
This HTML file Creative Commons License