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 ) |
Multiplicity | |
Charge |
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 |
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 |
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:
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 |
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 |