Title: /workflow/mol_1/comb T4T
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/23
Program: Orca 5.0.3 - RELEASE
Author: Garcia, Sergio
Formula: C55H40N2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity
Charge

Bond distances

Atom1 Atom2 Distance
C1 C2 1.531405
C1 H59 1.101327
C1 H58 1.101326
C1 H60 1.099571
C2 C3 1.531308
C2 C4 1.522926
C2 C57 1.522924
C3 H62 1.101325
C3 H61 1.101324
C3 H63 1.099572
C4 C30 1.417923
C4 C5 1.375693
C5 C6 1.423938
C5 H64 1.092519
C6 C7 1.434297
C6 C28 1.419854
C7 C8 1.370595
C7 H65 1.094871
C8 C9 1.441322
C8 H66 1.093766
C9 C10 1.418184
C9 C27 1.415361
C10 C11 1.383988
C10 H67 1.090911
C11 C12 1.400436
C11 H68 1.092402
C12 N13 1.421241
C12 C26 1.400058
N13 C14 1.380023
N13 C25 1.379907
C14 C19 1.420336
C14 C15 1.399079
C15 C16 1.391541
C15 H69 1.091022
C16 C17 1.402575
C16 H70 1.092161
C17 C18 1.398651
C17 H71 1.092009
C18 C19 1.391296
C18 H72 1.092353
C19 C20 1.451378
C20 C25 1.420407
C20 C21 1.391268
C21 C22 1.398649
C21 H73 1.092349
C22 C23 1.402606
C22 H74 1.092011
C23 C24 1.391513
C23 H75 1.092158
C24 C25 1.399123
C24 H76 1.091034
C26 C27 1.385142
C26 H77 1.092170
C27 H78 1.092915
C28 C29 1.382921
C28 H79 1.093519
C29 C30 1.405106
C29 H80 1.092435
C30 C31 1.441029
C31 C57 1.417926
C31 C32 1.405099
C32 C33 1.382927
C32 H81 1.092434
C33 C34 1.419842
C33 H82 1.093518
C34 C35 1.434307
C34 C56 1.423935
C35 C36 1.370589
C35 H83 1.094872
C36 C37 1.441322
C36 H84 1.093766
C37 C55 1.418178
C37 C38 1.415358
C38 C39 1.385144
C38 H85 1.092915
C39 C40 1.400056
C39 H86 1.092169
C40 N41 1.421249
C40 C54 1.400429
N41 C42 1.380017
N41 C53 1.379904
C42 C47 1.420334
C42 C43 1.399076
C43 C44 1.391543
C43 H87 1.091024
C44 C45 1.402574
C44 H88 1.092161
C45 C46 1.398652
C45 H89 1.092010
C46 C47 1.391299
C46 H90 1.092352
C47 C48 1.451383
C48 C53 1.420408
C48 C49 1.391270
C49 C50 1.398649
C49 H91 1.092349
C50 C51 1.402606
C50 H92 1.092012
C51 C52 1.391512
C51 H93 1.092158
C52 C53 1.399122
C52 H94 1.091035
C54 C55 1.383991
C54 H95 1.092402
C55 H96 1.090912
C56 C57 1.375692
C56 H97 1.092518

Electrostatic moments

Charge

Dipole moment

NUC ELEC TOTAL
x 0.00028 -0.00125 -0.00097
y 2.99832 -3.20833 -0.21001
z -2.28505 2.40498 0.11993
μ [Debye] 0.61472

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS NaN 0.00 0 0.0000
1 singlet NaN 2.74 22115 452.189 2.60 6.23 -8.49E-04 9.00E-05 6.23
2 singlet NaN 2.96 23910 418.236 1.58E-02 5.29E-04 -3.97E-01 2.45E-01 4.67E-01
3 singlet NaN 3.19 25694 389.196 8.74E-01 -3.34 1.00E-05 -5.00E-05 3.34
4 singlet NaN 3.43 27662 361.504 1.57E-02 -1.10E-04 -3.65E-01 2.31E-01 4.32E-01
5 singlet NaN 3.45 27803 359.677 3.61E-06 1.72E-03 5.81E-03 2.44E-03 6.32E-03

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.74Osc. strength : 2.60

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
189a -5.9525 192a -2.4278 2
190a -5.7822 193a -1.6812 3.24
191a -5.5342 192a -2.4278 93.19

2 singlet∆E (eV): 2.96Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
189a -5.9525 193a -1.6812 4.56
190a -5.7822 192a -2.4278 94.24

3 singlet∆E (eV): 3.19Osc. strength : 8.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
186a -6.5306 193a -1.6812 1.02
189a -5.9525 192a -2.4278 93.16
190a -5.7822 193a -1.6812 1.62
191a -5.5342 192a -2.4278 2.44

4 singlet∆E (eV): 3.43Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
186a -6.5306 192a -2.4278 23.49
191a -5.5342 193a -1.6812 73.71

5 singlet∆E (eV): 3.45Osc. strength : 3.61E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
188a -6.2478 192a -2.4278 95.43
188a -6.2478 193a -1.6812 4.12

TRIPLET

1 triplet∆E (eV): 1.84Osc. strength : 2.60

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
186a -6.5306 193a -1.6812 7.03
189a -5.9525 192a -2.4278 11.83
190a -5.7822 193a -1.6812 1.97
191a -5.5342 192a -2.4278 74.49

2 triplet∆E (eV): 2.24Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
182a -7.4717 193a -1.6812 1.15
186a -6.5306 192a -2.4278 31.79
189a -5.9525 193a -1.6812 3.9
190a -5.7822 192a -2.4278 17.53
191a -5.5342 193a -1.6812 38.37

3 triplet∆E (eV): 2.91Osc. strength : 8.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
181a -7.6034 192a -2.4278 2.19
182a -7.4717 192a -2.4278 2.36
189a -5.9525 192a -2.4278 67.87
190a -5.7822 193a -1.6812 12.53
191a -5.5342 192a -2.4278 6.92
191a -5.5342 196a -0.6266 2.24
191a -5.5342 199a -0.3848 2.3

4 triplet∆E (eV): 2.96Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
186a -6.5306 192a -2.4278 6.77
189a -5.9525 193a -1.6812 12.1
190a -5.7822 192a -2.4278 73.98
191a -5.5342 193a -1.6812 4.13

5 triplet∆E (eV): 3.22Osc. strength : 3.61E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
181a -7.6034 192a -2.4278 7.35
182a -7.4717 192a -2.4278 10.45
186a -6.5306 193a -1.6812 26.43
189a -5.9525 192a -2.4278 9.88
189a -5.9525 196a -0.6266 1.22
190a -5.7822 193a -1.6812 10.85
191a -5.5342 192a -2.4278 11.85
191a -5.5342 196a -0.6266 7.33
191a -5.5342 199a -0.3848 5.16


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