GENERAL INFO
| Title: | /Orca TS1C |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194861 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H39N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.288192 |
| Ru1 | N3 | 2.223018 |
| Ru1 | N6 | 2.139983 |
| Ru1 | H62 | 1.924718 |
| Ru1 | C58 | 1.833032 |
| Ru1 | H60 | 1.598927 |
| P2 | C18 | 1.892859 |
| P2 | C31 | 1.887385 |
| P2 | C7 | 1.854714 |
| N3 | C45 | 1.488334 |
| N3 | C15 | 1.468155 |
| N3 | H44 | 1.194066 |
| O4 | C58 | 1.162909 |
| C5 | C10 | 1.385448 |
| C5 | C12 | 1.384964 |
| C5 | H59 | 1.082530 |
| N6 | C9 | 1.343950 |
| N6 | C14 | 1.341478 |
| C7 | C9 | 1.493192 |
| C7 | H63 | 1.094582 |
| C7 | H8 | 1.091519 |
| C9 | C10 | 1.386653 |
| C10 | H11 | 1.081435 |
| C12 | C14 | 1.385389 |
| C12 | H13 | 1.081747 |
| C14 | C15 | 1.495768 |
| C15 | H17 | 1.099840 |
| C15 | H16 | 1.092785 |
| C18 | C23 | 1.530871 |
| C18 | C19 | 1.527623 |
| C18 | C27 | 1.524163 |
| C19 | H21 | 1.092164 |
| C19 | H20 | 1.089902 |
| C19 | H22 | 1.088294 |
| C23 | H25 | 1.091706 |
| C23 | H24 | 1.090543 |
| C23 | H26 | 1.090370 |
| C27 | H29 | 1.092724 |
| C27 | H30 | 1.090554 |
| C27 | H28 | 1.088367 |
| C31 | C32 | 1.529093 |
| C31 | C36 | 1.528827 |
| C31 | C40 | 1.526483 |
| C32 | H34 | 1.092288 |
| C32 | H35 | 1.090684 |
| C32 | H33 | 1.088117 |
| C36 | H38 | 1.092310 |
| C36 | H37 | 1.089722 |
| C36 | H39 | 1.085857 |
| C40 | H42 | 1.092023 |
| C40 | H43 | 1.090556 |
| C40 | H41 | 1.088807 |
| H44 | O65 | 1.332714 |
| C45 | C46 | 1.531359 |
| C45 | C54 | 1.522893 |
| C45 | C50 | 1.521845 |
| C46 | H47 | 1.090702 |
| C46 | H48 | 1.090327 |
| C46 | H49 | 1.089996 |
| C50 | H53 | 1.090853 |
| C50 | H52 | 1.090542 |
| C50 | H51 | 1.089277 |
| C54 | H55 | 1.091840 |
| C54 | H57 | 1.091326 |
| C54 | H56 | 1.091082 |
| H64 | O65 | 0.961990 |
Solvation input
| CPCM Dielectric | -0.02953561Eh |
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 | -1481.78499836 | Eh |
| Nuclear Repulsion | 3249.66402439 | Eh |
| Electronic Energy | -4731.44902275 | Eh |
| One Electron Energy | -8524.55313227 | Eh |
| Two Electron Energy | 3793.10410952 | Eh |
| Potential Energy | -2898.75728063 | Eh |
| Kinetic Energy | 1416.97228227 | Eh |
| Virial Ratio | 2.04574029 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.09633 | 24.29659 | -3.79975 |
| y | 33.64889 | -30.53441 | 3.11448 |
| z | 22.99629 | -19.97037 | 3.02593 |
| μ [Debye] | 14.66649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1481.78499836 | Eh |
| CPCM Dielectric | -0.02953561 | Eh |
| Nuclear Repulsion | 3249.66402439 | Eh |
Report data
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