GENERAL INFO
| Title: | /Orca TS1CbpyEXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194859 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H45N2O9PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.314671 |
| Ru1 | N50 | 2.176663 |
| Ru1 | N4 | 2.126036 |
| Ru1 | H54 | 1.867808 |
| Ru1 | H52 | 1.863621 |
| Ru1 | C14 | 1.836890 |
| Ru1 | H51 | 1.603786 |
| P2 | C15 | 1.894220 |
| P2 | C28 | 1.889278 |
| P2 | C5 | 1.804147 |
| O3 | C14 | 1.161727 |
| N4 | C6 | 1.353332 |
| N4 | C13 | 1.349642 |
| C5 | C6 | 1.449906 |
| C5 | H55 | 1.319843 |
| C5 | H53 | 1.090760 |
| C6 | C7 | 1.404450 |
| C7 | C9 | 1.374917 |
| C7 | H8 | 1.081839 |
| C9 | C11 | 1.391089 |
| C9 | H10 | 1.082302 |
| C11 | C13 | 1.383496 |
| C11 | H12 | 1.079493 |
| C13 | C41 | 1.466281 |
| C15 | C24 | 1.530320 |
| C15 | C16 | 1.526456 |
| C15 | C20 | 1.526116 |
| C16 | H17 | 1.092497 |
| C16 | H18 | 1.089523 |
| C16 | H19 | 1.088197 |
| C20 | H21 | 1.092631 |
| C20 | H23 | 1.090741 |
| C20 | H22 | 1.088112 |
| C24 | H27 | 1.091981 |
| C24 | H25 | 1.089683 |
| C24 | H26 | 1.089612 |
| C28 | C37 | 1.529574 |
| C28 | C33 | 1.528733 |
| C28 | C29 | 1.526021 |
| C29 | H32 | 1.092341 |
| C29 | H31 | 1.090460 |
| C29 | H30 | 1.088112 |
| C33 | H34 | 1.092914 |
| C33 | H35 | 1.089593 |
| C33 | H36 | 1.086689 |
| C37 | H40 | 1.092549 |
| C37 | H39 | 1.091549 |
| C37 | H38 | 1.089836 |
| C41 | C42 | 1.390551 |
| C41 | N50 | 1.355386 |
| C42 | C44 | 1.380447 |
| C42 | H45 | 1.080254 |
| C43 | C46 | 1.380172 |
| C43 | N50 | 1.336539 |
| C43 | H47 | 1.081967 |
| C44 | C46 | 1.385193 |
| C44 | H48 | 1.081775 |
| C46 | H49 | 1.080641 |
| H55 | O56 | 1.309661 |
| O56 | H57 | 0.965568 |
| O58 | H63 | 0.979790 |
| O58 | H73 | 0.961973 |
| O59 | H60 | 0.980379 |
| O59 | H61 | 0.979369 |
| O62 | H64 | 0.982325 |
| O62 | H75 | 0.961895 |
| O65 | H74 | 0.996110 |
| O65 | H66 | 0.968328 |
| O67 | H69 | 0.984447 |
| O67 | H68 | 0.973271 |
| O70 | H71 | 0.994794 |
| O70 | H72 | 0.962245 |
| O76 | H77 | 0.994686 |
| O76 | H78 | 0.967906 |
Solvation input
| CPCM Dielectric | -0.03623330Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.18553934 | Eh |
| Nuclear Repulsion | 4636.76173719 | Eh |
| Electronic Energy | -6648.94727654 | Eh |
| One Electron Energy | -12027.86734501 | Eh |
| Two Electron Energy | 5378.92006847 | Eh |
| Potential Energy | -3958.16683684 | Eh |
| Kinetic Energy | 1945.98129749 | Eh |
| Virial Ratio | 2.03402101 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 128.49533 | -131.03279 | -2.53746 |
| y | -90.65166 | 91.06057 | 0.40891 |
| z | 25.64321 | -26.80635 | -1.16314 |
| μ [Debye] | 7.17076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.18553934 | Eh |
| Final Single Point Energy | -2012.18553934 | |
| CPCM Dielectric | -0.0362333 | Eh |
| Nuclear Repulsion | 4636.76173719 | Eh |
Report data
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