GENERAL INFO
| Title: | /Orca TS2E |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194850 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.258245 |
| Ru1 | N6 | 2.153270 |
| Ru1 | H64 | 1.825450 |
| Ru1 | C58 | 1.822165 |
| Ru1 | H60 | 1.644058 |
| P2 | C18 | 1.895310 |
| P2 | C31 | 1.888941 |
| P2 | C7 | 1.844723 |
| N3 | C45 | 1.507048 |
| N3 | C15 | 1.469443 |
| N3 | H44 | 1.015744 |
| O4 | C58 | 1.168941 |
| C5 | C12 | 1.384788 |
| C5 | C10 | 1.382777 |
| C5 | H59 | 1.082289 |
| N6 | C9 | 1.345444 |
| N6 | C14 | 1.341363 |
| C7 | C9 | 1.491026 |
| C7 | H61 | 1.096139 |
| C7 | H8 | 1.091084 |
| C9 | C10 | 1.387479 |
| C10 | H11 | 1.081395 |
| C12 | C14 | 1.384463 |
| C12 | H13 | 1.081481 |
| C14 | C15 | 1.496266 |
| C15 | H16 | 1.094544 |
| C15 | H17 | 1.092580 |
| C18 | C23 | 1.530388 |
| C18 | C19 | 1.527081 |
| C18 | C27 | 1.525563 |
| C19 | H20 | 1.092395 |
| C19 | H22 | 1.089082 |
| C19 | H21 | 1.088974 |
| C23 | H25 | 1.092031 |
| C23 | H24 | 1.090747 |
| C23 | H26 | 1.089593 |
| C27 | H29 | 1.092701 |
| C27 | H30 | 1.090575 |
| C27 | H28 | 1.088283 |
| C31 | C36 | 1.528954 |
| C31 | C32 | 1.527139 |
| C31 | C40 | 1.525614 |
| C32 | H34 | 1.092493 |
| C32 | H35 | 1.091852 |
| C32 | H33 | 1.089638 |
| C36 | H38 | 1.092499 |
| C36 | H37 | 1.089783 |
| C36 | H39 | 1.085449 |
| C40 | H42 | 1.092333 |
| C40 | H43 | 1.090255 |
| C40 | H41 | 1.088946 |
| C45 | C46 | 1.525807 |
| C45 | C50 | 1.519584 |
| C45 | C54 | 1.516628 |
| C46 | H47 | 1.091198 |
| C46 | H49 | 1.089620 |
| C46 | H48 | 1.089336 |
| C50 | H53 | 1.091548 |
| C50 | H52 | 1.089163 |
| C50 | H51 | 1.088966 |
| C54 | H55 | 1.090918 |
| C54 | H56 | 1.089998 |
| C54 | H57 | 1.089144 |
| O62 | C63 | 1.241546 |
| C63 | C65 | 1.519882 |
| C63 | H70 | 1.115414 |
| C65 | O68 | 1.406293 |
| C65 | H66 | 1.096545 |
| C65 | H67 | 1.095888 |
| O68 | H69 | 0.972780 |
Solvation input
| CPCM Dielectric | -0.02771539Eh |
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 | -1634.43859317 | Eh |
| Nuclear Repulsion | 3827.25970991 | Eh |
| Electronic Energy | -5461.69830308 | Eh |
| One Electron Energy | -9885.42998148 | Eh |
| Two Electron Energy | 4423.73167840 | Eh |
| Potential Energy | -3203.65777589 | Eh |
| Kinetic Energy | 1569.21918272 | Eh |
| Virial Ratio | 2.04156170 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.15251 | 20.56968 | 0.41717 |
| y | 36.50105 | -36.74428 | -0.24323 |
| z | 10.39638 | -6.67126 | 3.72512 |
| μ [Debye] | 9.54772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.43859317 | Eh |
| CPCM Dielectric | -0.02771539 | Eh |
| Nuclear Repulsion | 3827.25970991 | Eh |
Report data
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