GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 16 H 8 N 2 O 5 Re 1 |
| Calculation type: | Single point |
| Method: | TDDFT ( PBE0 D3 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | N2 | 2.195020 |
| Re1 | N3 | 2.193884 |
| Re1 | C6 | 1.927795 |
| Re1 | C4 | 1.927766 |
| Re1 | C8 | 1.914013 |
| N2 | C20 | 1.366732 |
| N2 | C13 | 1.338144 |
| N3 | C21 | 1.366541 |
| N3 | C27 | 1.338082 |
| C4 | O5 | 1.163822 |
| C6 | O7 | 1.163821 |
| C8 | O9 | 1.165986 |
| C10 | O11 | 1.218002 |
| C10 | O12 | 1.214930 |
| C13 | C15 | 1.401762 |
| C13 | H14 | 1.083205 |
| C15 | C17 | 1.382685 |
| C15 | H16 | 1.083650 |
| C17 | C19 | 1.410993 |
| C17 | H18 | 1.085339 |
| C19 | C30 | 1.436152 |
| C19 | C20 | 1.415466 |
| C20 | C21 | 1.431120 |
| C21 | C22 | 1.415457 |
| C22 | C29 | 1.436027 |
| C22 | C23 | 1.410992 |
| C23 | C25 | 1.382614 |
| C23 | H24 | 1.085391 |
| C25 | C27 | 1.401702 |
| C25 | H26 | 1.083645 |
| C27 | H28 | 1.083142 |
| C29 | C30 | 1.362882 |
| C29 | H32 | 1.085291 |
| C30 | H31 | 1.085336 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1176.56364218 | Eh |
| Nuclear Repulsion | 2144.03581392 | Eh |
| Electronic Energy | -3320.59945610 | Eh |
| One Electron Energy | -5893.34271778 | Eh |
| Two Electron Energy | 2572.74326168 | Eh |
| Potential Energy | -2291.73588264 | Eh |
| Kinetic Energy | 1115.17224046 | Eh |
| Virial Ratio | 2.05505105 | |
| Dispersion correction | -0.051846949 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -83.45464 | 81.50536 | -1.94928 |
| y | -48.66744 | 49.23048 | 0.56304 |
| z | -137.80358 | 134.07861 | -3.72497 |
| μ [Debye] | 10.78157 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN 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 | Doblet | -43.238530 | 0.00 | 0 | 0.0000 | |||||
| 1 | -43.189583 | 1.33 | 10743 | 930.875 | 1.00E-02 | 4.81E-01 | -7.54E-02 | -2.64E-01 | 5.54E-01 | |
| 2 | -43.182425 | 1.53 | 12313 | 812.126 | 6.25E-02 | -5.22E-01 | 4.49E-01 | -1.09 | 1.29 | |
| 3 | -43.151902 | 2.36 | 19013 | 525.973 | 3.69E-03 | -2.11E-01 | 3.16E-02 | 1.35E-01 | 2.53E-01 | |
| 4 | -43.149989 | 2.41 | 19432 | 514.608 | 5.93E-02 | 4.69E-01 | -1.04E-01 | 8.79E-01 | 1.00 | |
| 5 | -43.145242 | 2.54 | 20474 | 488.420 | 1.79E-03 | 8.06E-02 | -7.59E-03 | 1.49E-01 | 1.70E-01 | |
| 6 | -43.142995 | 2.60 | 20967 | 476.934 | 1.85E-02 | -1.87E-01 | 2.69E-01 | -4.28E-01 | 5.39E-01 | |
| 7 | -43.134548 | 2.83 | 22821 | 438.192 | 1.46E-04 | -3.78E-02 | 8.77E-03 | 2.46E-02 | 4.59E-02 | |
| 8 | -43.132158 | 2.89 | 23346 | 428.347 | 4.58E-04 | -7.35E-02 | 8.03E-03 | 3.14E-02 | 8.04E-02 | |
| 9 | -43.131763 | 2.91 | 23433 | 426.759 | 1.15E-02 | -1.97E-01 | -1.25E-01 | -3.28E-01 | 4.03E-01 | |
| 10 | -43.129599 | 2.96 | 23908 | 418.282 | 7.78E-04 | 8.86E-02 | -1.40E-02 | -5.15E-02 | 1.03E-01 | |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
1 ∆E (eV): 1.33Osc. strength : 1.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 87a | -2.7327 | 97.63 |
2 ∆E (eV): 1.53Osc. strength : 6.25E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 88a | -2.7170 | 93.61 |
| 85b | -6.5412 | 86b | -3.0219 | 3.93 |
3 ∆E (eV): 2.36Osc. strength : 3.69E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 84b | -6.6074 | 86b | -3.0219 | 87.59 |
| 84b | -6.6074 | 88b | -1.9609 | 8.57 |
4 ∆E (eV): 2.41Osc. strength : 5.93E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 88a | -2.7170 | 2.74 |
| 86a | -4.9031 | 89a | -1.4043 | 5.73 |
| 83b | -6.7879 | 86b | -3.0219 | 2.82 |
| 85b | -6.5412 | 86b | -3.0219 | 75.05 |
| 85b | -6.5412 | 88b | -1.9609 | 8.74 |
5 ∆E (eV): 2.54Osc. strength : 1.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 89a | -1.4043 | 11.47 |
| 83b | -6.7879 | 86b | -3.0219 | 78.1 |
| 83b | -6.7879 | 88b | -1.9609 | 8.32 |
6 ∆E (eV): 2.60Osc. strength : 1.85E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 89a | -1.4043 | 80.14 |
| 83b | -6.7879 | 86b | -3.0219 | 8.42 |
| 85b | -6.5412 | 86b | -3.0219 | 6.78 |
7 ∆E (eV): 2.83Osc. strength : 1.46E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 82a | -7.9319 | 87a | -2.7327 | 3.86 |
| 84a | -6.7192 | 87a | -2.7327 | 5.84 |
| 84a | -6.7192 | 88a | -2.7170 | 1.14 |
| 85a | -6.7150 | 88a | -2.7170 | 60.91 |
| 81b | -7.8730 | 87b | -2.6346 | 3.47 |
| 84b | -6.6074 | 88b | -1.9609 | 3.65 |
| 85b | -6.5412 | 87b | -2.6346 | 12.55 |
8 ∆E (eV): 2.89Osc. strength : 4.58E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 86a | -4.9031 | 90a | -0.7930 | 87.96 |
| 86a | -4.9031 | 91a | -0.6458 | 9.32 |
9 ∆E (eV): 2.91Osc. strength : 1.15E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 84a | -6.7192 | 88a | -2.7170 | 73.31 |
| 82b | -7.7226 | 86b | -3.0219 | 2.66 |
| 84b | -6.6074 | 87b | -2.6346 | 4.64 |
| 85b | -6.5412 | 88b | -1.9609 | 12.99 |
| 85b | -6.5412 | 89b | -1.3245 | 1.04 |
10 ∆E (eV): 2.96Osc. strength : 7.78E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 82a | -7.9319 | 87a | -2.7327 | 5.53 |
| 84a | -6.7192 | 87a | -2.7327 | 20.67 |
| 85a | -6.7150 | 88a | -2.7170 | 30.26 |
| 81b | -7.8730 | 87b | -2.6346 | 3.14 |
| 85b | -6.5412 | 87b | -2.6346 | 36.27 |
Final results
| Total Energy | -1176.56364218 | Eh |
| Nuclear Repulsion | 2144.03581392 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
| Dispersion correction | -0.051846949 | Eh |
Report data
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