GENERAL INFO
| Title: | /Orca TS5A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194834 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H43N2O3PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.280933 |
| Ru1 | P2 | 2.252219 |
| Ru1 | N6 | 2.136333 |
| Ru1 | C58 | 1.835335 |
| Ru1 | H60 | 1.569469 |
| P2 | C18 | 1.889822 |
| P2 | C31 | 1.884505 |
| P2 | C7 | 1.853129 |
| N3 | C45 | 1.509622 |
| N3 | C15 | 1.481558 |
| N3 | H44 | 1.018490 |
| O4 | C58 | 1.162711 |
| C5 | C10 | 1.385376 |
| C5 | C12 | 1.384255 |
| C5 | H59 | 1.082225 |
| N6 | C9 | 1.348167 |
| N6 | C14 | 1.342177 |
| C7 | C9 | 1.494199 |
| C7 | H61 | 1.094817 |
| C7 | H8 | 1.091303 |
| C9 | C10 | 1.385772 |
| C10 | H11 | 1.081499 |
| C12 | C14 | 1.385001 |
| C12 | H13 | 1.081684 |
| C14 | C15 | 1.495608 |
| C15 | H17 | 1.093182 |
| C15 | H16 | 1.090976 |
| C18 | C23 | 1.530367 |
| C18 | C19 | 1.528735 |
| C18 | C27 | 1.523501 |
| C19 | H21 | 1.092663 |
| C19 | H20 | 1.092149 |
| C19 | H22 | 1.089895 |
| C23 | H25 | 1.091964 |
| C23 | H24 | 1.090602 |
| C23 | H26 | 1.089818 |
| C27 | H29 | 1.092969 |
| C27 | H30 | 1.090717 |
| C27 | H28 | 1.088154 |
| C31 | C32 | 1.529137 |
| C31 | C36 | 1.528676 |
| C31 | C40 | 1.526886 |
| C32 | H34 | 1.092278 |
| C32 | H35 | 1.090893 |
| C32 | H33 | 1.088347 |
| C36 | H38 | 1.092331 |
| C36 | H37 | 1.089990 |
| C36 | H39 | 1.085891 |
| C40 | H42 | 1.092189 |
| C40 | H43 | 1.090039 |
| C40 | H41 | 1.088411 |
| C45 | C46 | 1.526330 |
| C45 | C50 | 1.519416 |
| C45 | C54 | 1.518036 |
| C46 | H47 | 1.091962 |
| C46 | H48 | 1.089502 |
| C46 | H49 | 1.089445 |
| C50 | H53 | 1.091831 |
| C50 | H52 | 1.089879 |
| C50 | H51 | 1.088636 |
| C54 | H57 | 1.090839 |
| C54 | H55 | 1.090834 |
| C54 | H56 | 1.089490 |
| O62 | C63 | 1.350596 |
| C63 | C66 | 1.518852 |
| C63 | H65 | 1.128033 |
| C63 | H64 | 1.120496 |
| C66 | O69 | 1.424976 |
| C66 | H67 | 1.098427 |
| C66 | H68 | 1.097875 |
| O69 | H70 | 0.961656 |
Solvation input
| CPCM Dielectric | -0.03622928Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1635.59532909 | Eh |
| Nuclear Repulsion | 3803.82542141 | Eh |
| Electronic Energy | -5439.42075050 | Eh |
| One Electron Energy | -9840.73638939 | Eh |
| Two Electron Energy | 4401.31563889 | Eh |
| Potential Energy | -3206.09390800 | Eh |
| Kinetic Energy | 1570.49857891 | Eh |
| Virial Ratio | 2.04144974 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.88201 | -7.98925 | -5.10724 |
| y | 13.03907 | -12.04583 | 0.99324 |
| z | 22.66160 | -20.28009 | 2.38150 |
| μ [Debye] | 14.54433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1635.59532909 | Eh |
| CPCM Dielectric | -0.03622928 | Eh |
| Nuclear Repulsion | 3803.82542141 | Eh |
Report data
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