TABLE 5.3.
TS8a
| Bond orbital | Population | Atom | Natural charge | |
|---|---|---|---|---|
| σ(C-O2) | 1.948 | O2 | −0.747 | |
| π(C-O2) | 0.000 | O1 | −1.086 | |
| σ(C-O1) | 1.581 | C | +0.843 | |
| σ (C-N1) | 1.909 | N1 | −0.776 | |
| σ (C-N2) | 1.578 | N2 | −0.787 | |
| π (C-N2) | 1.724 | |||
| σ(O2 -H) | 1.838 | |||
| LP(N1) | 1.722 | |||
| LP(N2) | 0.000 | |||
| LP1(O2) | 1.973 | |||
| LP2(O2) | 1.915 | |||
| LP1(O1) | 1.994 | |||
| LP2(O1) | 1.893 | |||
| σ(C-O2) | 1.948 | |||
|
| ||||
| Donor Orbital | Acceptor Orbital | E(2), kcal/mol | E(i) – E(j), a. u. | Fij, a. u. |
|
| ||||
| σ(C-O2) | σ* (C-O1) | 10.70 | 1.27 | 0.113 |
| σ (C-N2) | σ* (C-O1) | 95.84 | 0.71 | 0.241 |
| π (C-N2) | σ* (C-O1) | 32.84 | 1.02 | 0.173 |
| π (C-N2) | π* (C-N2) | 99.36 | 1.21 | 0.320 |
| σ (C-O1) | σ* (C-N2) | 57.92 | 0.84 | 0.204 |
| LP(N1) | σ* (C-O1) | 18.79 | 0.61 | 0.096 |
| LP2(O1) | σ* (O2 -H) | 41.80 | 0.74 | 0.157 |
| σ* (C-O1) | σ* (C-N2) | 376.60 | 0.19 | 0.445 |
| σ* (C-O1) | π* (C-N2) | 170.99 | 0.08 | 0.209 |
a
O1 belongs to H2O; O2 is the carbonyl oxygen atom