GENERAL INFO

Title: T9_ligand_optimization_Singlet_State_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479425
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C54H39N3O9P3Y
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 0

Bond distances

Atom1 Atom2 Distance
C1 O98 1.275712
C1 O99 1.224949
C1 C2 1.530406
C2 C3 1.393203
C2 N95 1.329449
C3 H62 1.080722
C3 C4 1.386717
C4 H5 1.082702
C4 C7 1.393219
H6 C7 1.081763
C7 C8 1.386790
C8 N95 1.332177
C8 P107 1.815707
C9 P107 1.796971
C9 C10 1.400168
C9 C14 1.395908
C10 C11 1.387293
C10 H63 1.082648
C11 H64 1.082049
C11 C12 1.391904
C12 H65 1.082752
C12 C13 1.390386
C13 H66 1.082497
C13 C14 1.389819
C14 H67 1.081809
C15 P107 1.805506
C15 C16 1.398369
C15 C20 1.393595
C16 H68 1.082871
C16 C17 1.386520
C17 H69 1.082415
C17 C18 1.391285
C18 H70 1.081750
C18 C19 1.388532
C19 H71 1.082005
C19 C20 1.388869
C20 H72 1.080195
C21 O102 1.229731
C21 O101 1.272083
C21 C22 1.527273
C22 N96 1.328336
C22 C23 1.393233
C23 H73 1.080565
C23 C24 1.386802
C24 C27 1.392895
C24 H25 1.082596
H26 C27 1.081893
C27 C28 1.386465
C28 N96 1.331539
C28 P108 1.815641
C29 C34 1.394454
C29 C30 1.398343
C29 P108 1.802855
C30 C31 1.387576
C30 H74 1.082560
C31 H75 1.082405
C31 C32 1.391790
C32 C33 1.390951
C32 H76 1.082623
C33 H77 1.082342
C33 C34 1.389674
C34 H78 1.082339
C35 C36 1.394182
C35 C40 1.400723
C35 P108 1.793266
C36 C37 1.389637
C36 H79 1.080814
C37 C38 1.387973
C37 H80 1.080835
C38 C39 1.393597
C38 H81 1.082645
C39 H82 1.082462
C39 C40 1.384896
C40 H83 1.082805
C41 O105 1.226806
C41 C42 1.528663
C41 O104 1.275168
C42 C43 1.392515
C42 N97 1.330048
C43 C44 1.385936
C43 H84 1.080042
C44 H45 1.082667
C44 C47 1.391781
H46 C47 1.081787
C47 C48 1.387631
C48 P109 1.820584
C48 N97 1.332001
C49 P109 1.799319
C49 C54 1.396921
C49 C50 1.394537
C50 C51 1.388041
C50 H85 1.079203
C51 C52 1.388855
C51 H86 1.081665
C52 C53 1.392294
C52 H87 1.082359
C53 H88 1.082297
C53 C54 1.387298
C54 H89 1.082213
C55 P109 1.804436
C55 C60 1.393666
C55 C56 1.399620
C56 H90 1.081807
C56 C57 1.385991
C57 H91 1.082624
C57 C58 1.392378
C58 C59 1.389757
C58 H92 1.082859
C59 H93 1.082564
C59 C60 1.390921
C60 H94 1.081469
Y61 O100 2.469404
Y61 N95 2.601746
Y61 O101 2.307508
Y61 O98 2.289477
Y61 O106 2.416096
Y61 N96 2.606917
Y61 O103 2.424314
Y61 O104 2.312828
Y61 N97 2.633835
O100 P107 1.498077
O103 P108 1.498847
O106 P109 1.495146

Total SCF energy

Value Units
Total Energy -3984.66949005 Eh
Nuclear Repulsion 13211.84449816 Eh
Electronic Energy -17196.51398821 Eh
One Electron Energy -31810.48261004 Eh
Two Electron Energy 14613.96862183 Eh
Potential Energy -7927.28607973 Eh
Kinetic Energy 3942.61658968 Eh
Virial Ratio 2.01066624

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.84427 38.16026 -2.68400
y 53.63970 -50.76808 2.87162
z 119.75441 -113.15746 6.59696
μ [Debye] 19.51894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3984.66949005 Eh
Dispersion correction -0.38505997 Eh
Final Single Point Energy -3985.05287082 Eh
Nuclear Repulsion 13211.84449816 Eh

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