GENERAL INFO
| Title: | /Orca TS1ox |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217009 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.353117 |
| Ru1 | N6 | 2.136163 |
| Ru1 | C51 | 1.842941 |
| Ru1 | H57 | 1.753409 |
| Ru1 | H53 | 1.590214 |
| P2 | C18 | 1.893718 |
| P2 | C31 | 1.889396 |
| P2 | C7 | 1.847471 |
| N3 | C44 | 1.490857 |
| N3 | C63 | 1.489997 |
| N3 | C15 | 1.481095 |
| O4 | C51 | 1.162915 |
| C5 | C12 | 1.393431 |
| C5 | C10 | 1.391096 |
| C5 | H52 | 1.091795 |
| N6 | C9 | 1.348744 |
| N6 | C14 | 1.347049 |
| C7 | C9 | 1.494752 |
| C7 | H54 | 1.104374 |
| C7 | H8 | 1.100508 |
| C9 | C10 | 1.395095 |
| C10 | H11 | 1.090846 |
| C12 | C14 | 1.391025 |
| C12 | H13 | 1.090874 |
| C14 | C15 | 1.496861 |
| C15 | H16 | 1.103051 |
| C15 | H17 | 1.102250 |
| C18 | C23 | 1.529809 |
| C18 | C19 | 1.527223 |
| C18 | C27 | 1.527079 |
| C19 | H20 | 1.100605 |
| C19 | H22 | 1.099663 |
| C19 | H21 | 1.097604 |
| C23 | H26 | 1.100643 |
| C23 | H25 | 1.100584 |
| C23 | H24 | 1.099901 |
| C27 | H29 | 1.100940 |
| C27 | H30 | 1.099963 |
| C27 | H28 | 1.097602 |
| C31 | C32 | 1.528815 |
| C31 | C36 | 1.528166 |
| C31 | C40 | 1.525669 |
| C32 | H34 | 1.100969 |
| C32 | H33 | 1.100345 |
| C32 | H35 | 1.100110 |
| C36 | H38 | 1.101118 |
| C36 | H37 | 1.098862 |
| C36 | H39 | 1.096609 |
| C40 | H42 | 1.100803 |
| C40 | H43 | 1.100041 |
| C40 | H41 | 1.098172 |
| C44 | C45 | 1.510623 |
| C44 | H50 | 1.099569 |
| C44 | H49 | 1.099251 |
| C45 | H48 | 1.099209 |
| C45 | H46 | 1.098901 |
| C45 | H47 | 1.098058 |
| O55 | C56 | 1.249073 |
| C56 | C58 | 1.507526 |
| C56 | H62 | 1.121175 |
| C58 | H60 | 1.102106 |
| C58 | H61 | 1.098674 |
| C58 | H59 | 1.098113 |
| C63 | C66 | 1.505252 |
| C63 | H65 | 1.105144 |
| C63 | H64 | 1.101098 |
| C66 | H68 | 1.099646 |
| C66 | H69 | 1.098597 |
| C66 | H67 | 1.098024 |
Solvation input
| CPCM Dielectric | -0.06655900Eh |
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 | -1559.00296155 | Eh |
| Nuclear Repulsion | 3631.09714764 | Eh |
| Electronic Energy | -5190.10010919 | Eh |
| One Electron Energy | -9360.81034538 | Eh |
| Two Electron Energy | 4170.71023619 | Eh |
| Potential Energy | -3052.22121095 | Eh |
| Kinetic Energy | 1493.21824940 | Eh |
| Virial Ratio | 2.04405566 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.08799 | -4.20048 | -0.11249 |
| y | 33.45285 | -33.91892 | -0.46607 |
| z | 32.78272 | -30.37426 | 2.40846 |
| μ [Debye] | 6.24195 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1559.00296155 | Eh |
| CPCM Dielectric | -0.066559 | Eh |
| Nuclear Repulsion | 3631.09714764 | Eh |
| <S^2> | 0.765 | (expected value: 0.75) |
Report data
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