GENERAL INFO

Title: T5_ligand_optimization_Singlet_State_WB97xD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479410
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C51H27N3O15Y
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
N1 C2 1.329666
N1 C6 1.326821
N1 Y14 2.492928
C2 C3 1.386223
C2 C8 1.536504
C3 H7 1.082342
C3 C4 1.386058
C4 C5 1.381553
C4 O63 1.398900
C5 H62 1.081825
C5 C6 1.391190
C6 C9 1.538474
C8 O10 1.265342
C8 O11 1.235853
C9 O12 1.236502
C9 O13 1.263800
O10 Y14 2.403001
O13 Y14 2.400579
Y14 N15 2.490101
Y14 O25 2.412287
Y14 O40 2.457463
Y14 N27 2.568198
Y14 O37 2.500831
Y14 O23 2.373915
N15 C16 1.324139
N15 C17 1.327620
C16 C18 1.391558
C16 C21 1.537327
C17 C20 1.384883
C17 C22 1.533222
C18 C19 1.382441
C18 H75 1.081709
C19 C20 1.385066
C19 O51 1.397498
C20 H74 1.082211
C21 O26 1.236854
C21 O25 1.262741
C22 O23 1.263161
C22 O24 1.235894
N27 C29 1.326921
N27 C28 1.324067
C28 C35 1.529890
C28 C30 1.391918
C29 C32 1.388490
C29 C38 1.530140
C30 H34 1.081696
C30 C31 1.380925
C31 C32 1.384214
C31 O41 1.402105
C32 H33 1.082091
C35 O37 1.257188
C35 O36 1.243088
C38 O40 1.254900
C38 O39 1.243582
O41 C43 1.353436
C42 C80 1.411890
C42 C44 1.366414
C42 H82 1.084934
C43 C80 1.370954
C43 C46 1.431881
C44 C45 1.418867
C44 H93 1.085542
C45 C47 1.420104
C45 C46 1.415530
C46 C50 1.417598
C47 H76 1.086484
C47 C48 1.366938
C48 H77 1.086074
C48 C49 1.414159
C49 C50 1.368334
C49 H79 1.085184
C50 H78 1.082785
O51 C52 1.368570
C52 C53 1.419146
C52 C57 1.369773
C53 H97 1.084744
C53 C54 1.363575
C54 C55 1.419704
C54 H96 1.087032
C55 C56 1.416228
C55 C58 1.418769
C56 C57 1.420350
C56 C61 1.422641
C57 H83 1.084813
C58 H84 1.087480
C58 C59 1.367430
C59 C60 1.416493
C59 H85 1.086472
C60 C61 1.367987
C60 H94 1.085450
C61 H95 1.088832
O63 C64 1.367270
C64 C66 1.373274
C64 C65 1.419594
C65 C68 1.363649
C65 H86 1.084125
C66 H88 1.085081
C66 C67 1.415165
C67 C71 1.421764
C67 C69 1.418990
C68 C69 1.419290
C68 H87 1.085087
C69 C70 1.417382
C70 H91 1.086038
C70 C73 1.368938
C71 C72 1.368356
C71 H90 1.086714
C72 H89 1.086563
C72 C73 1.415367
C73 H92 1.085951
C80 H81 1.082261

Total SCF energy

Value Units
Total Energy -3293.24243098 Eh
Nuclear Repulsion 10643.19145401 Eh
Electronic Energy -13936.43388499 Eh
One Electron Energy -25833.69244612 Eh
Two Electron Energy 11897.25856113 Eh
Potential Energy -6547.53996076 Eh
Kinetic Energy 3254.29752978 Eh
Virial Ratio 2.01196722

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-3

Dipole moment

NUC ELEC TOTAL
x 42.20970 -40.43039 1.77932
y -77.48415 73.53150 -3.95266
z 161.27255 -154.33236 6.94019
μ [Debye] 20.79863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3293.24243098 Eh
Dispersion correction -0.32054529 Eh
Final Single Point Energy -3293.56297249 Eh
Nuclear Repulsion 10643.19145401 Eh

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