GENERAL INFO

Title: T9_ligand_optimization_Singlet_State_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479424
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C54H39N3O9P3Y
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 0

Bond distances

Atom1 Atom2 Distance
C1 O98 1.285560
C1 C2 1.532191
C1 O99 1.236071
C2 C3 1.399467
C2 N95 1.339528
C3 H62 1.090161
C3 C4 1.393355
C4 C7 1.398792
C4 H5 1.091504
H6 C7 1.090833
C7 C8 1.394814
C8 N95 1.339998
C8 P107 1.825550
C9 P107 1.805553
C9 C10 1.406276
C9 C14 1.402584
C10 C11 1.393527
C10 H63 1.092313
C11 C12 1.398087
C11 H64 1.090783
C12 H65 1.091406
C12 C13 1.396659
C13 H66 1.091173
C13 C14 1.396192
C14 H67 1.091042
C15 P107 1.812020
C15 C16 1.405041
C15 C20 1.400388
C16 H68 1.092145
C16 C17 1.393575
C17 H69 1.091425
C17 C18 1.397555
C18 H70 1.090794
C18 C19 1.395510
C19 H71 1.090899
C19 C20 1.395379
C20 H72 1.090157
C21 C22 1.527357
C21 O101 1.281926
C21 O102 1.240831
C22 N96 1.339238
C22 C23 1.398952
C23 H73 1.089851
C23 C24 1.392898
C24 C27 1.398288
C24 H25 1.091371
H26 C27 1.090731
C27 C28 1.394492
C28 N96 1.339187
C28 P108 1.825371
C29 C34 1.401910
C29 C30 1.403536
C29 P108 1.810984
C30 C31 1.394699
C30 H74 1.091907
C31 H75 1.091327
C31 C32 1.397461
C32 C33 1.397642
C32 H76 1.091265
C33 C34 1.395366
C33 H77 1.091028
C34 H78 1.091609
C35 C40 1.405943
C35 C36 1.402388
C35 P108 1.802372
C36 C37 1.395177
C36 H79 1.090494
C37 C38 1.395382
C37 H80 1.089728
C38 C39 1.399286
C38 H81 1.091345
C39 H82 1.091160
C39 C40 1.392691
C40 H83 1.091759
C41 C42 1.528937
C41 O105 1.237592
C41 O104 1.285748
C42 N97 1.340301
C42 C43 1.398756
C43 H84 1.089828
C43 C44 1.392618
C44 H45 1.091478
C44 C47 1.397471
H46 C47 1.090667
C47 C48 1.395225
C48 P109 1.829355
C48 N97 1.339762
C49 P109 1.807454
C49 C54 1.403979
C49 C50 1.400737
C50 H85 1.089144
C50 C51 1.394527
C51 C52 1.395355
C51 H86 1.090470
C52 C53 1.398508
C52 H87 1.091027
C53 H88 1.091012
C53 C54 1.393781
C54 H89 1.091400
C55 P109 1.810972
C55 C60 1.400493
C55 C56 1.405819
C56 H90 1.093011
C56 C57 1.392902
C57 H91 1.091587
C57 C58 1.398601
C58 H92 1.091481
C58 C59 1.396227
C59 C60 1.396730
C59 H93 1.091273
C60 H94 1.090911
Y61 O100 2.471059
Y61 O98 2.287806
Y61 O101 2.304272
Y61 N95 2.596854
Y61 O106 2.450666
Y61 O103 2.477467
Y61 N96 2.608211
Y61 O104 2.303280
Y61 N97 2.627161
O100 P107 1.513295
O103 P108 1.514267
O106 P109 1.511553

Total SCF energy

Value Units
Total Energy -3981.88035391 Eh
Nuclear Repulsion 13255.26367467 Eh
Electronic Energy -17237.14402858 Eh
One Electron Energy -31893.51454584 Eh
Two Electron Energy 14656.37051727 Eh
Potential Energy -7933.24478005 Eh
Kinetic Energy 3951.36442614 Eh
Virial Ratio 2.00772288

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.82257 37.33268 -2.48989
y 51.55418 -48.79946 2.75472
z 119.31745 -112.87584 6.44160
μ [Debye] 18.89880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3981.88035391 Eh
Dispersion correction -0.22326202 Eh
Final Single Point Energy -3982.75131402 Eh
Nuclear Repulsion 13255.26367467 Eh

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