Table 3.
Fragment Orbital Löewdin Compositions (% character) for the SORCI Active Space Natural Orbitals for 1.a
| Natural Orbital |
Occupation Number |
Mo | OH | OCH3 | Sdithiolene (P- pterin) |
Sdithiolene (Q- pterin) |
Dithiolene (P-pterin) |
Dithiolene (Q-pterin) |
|---|---|---|---|---|---|---|---|---|
| D-6 | 1.98 | 5 | 0 | 4 | 31 | 35 | 37 | 54 |
| D-5 | 1.97 | 23 | 8 | 33 | 16 | 19 | 17 | 20 |
| D-4 | 1.97 | 23 | 5 | 23 | 29 | 16 | 32 | 17 |
| D-3 | 1.96 | 26 | 9 | 15 | 17 | 29 | 19 | 33 |
| D-2 | 1.96 | 31 | 2 | 3 | 28 | 32 | 30 | 34 |
| D-1 | 1.64 | 23 | 1 | 1 | 21 | 25 | 34 | 43 |
| D0 | 1.52 | 12 | 1 | 1 | 34 | 25 | 51 | 36 |
| S0 | 0.68 | 77 | 4 | 10 | 3 | 3 | 5 | 5 |
| U0 | 0.61 | 70 | 2 | 7 | 11 | 7 | 13 | 8 |
| U+1 | 0.58 | 68 | 6 | 2 | 7 | 14 | 8 | 17 |
| U+2 | 0.08 | 66 | 5 | 8 | 2 | 16 | 2 | 18 |
| U+3 | 0.04 | 64 | 5 | 0 | 20 | 8 | 22 | 9 |
a
D = doubly occupied MO; S = singly occupied MO; U = unoccupied MO. All values from ORCA SORCI calculation.