GENERAL INFO
| Title: | /Orca TS4CbpyEXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194836 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H47N2O11PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.298012 |
| Ru1 | N50 | 2.177239 |
| Ru1 | N4 | 2.122158 |
| Ru1 | C14 | 1.829364 |
| Ru1 | H51 | 1.559191 |
| P2 | C15 | 1.896531 |
| P2 | C28 | 1.881235 |
| P2 | C5 | 1.802564 |
| O3 | C14 | 1.165241 |
| N4 | C6 | 1.358930 |
| N4 | C13 | 1.348409 |
| C5 | C6 | 1.442450 |
| C5 | H59 | 1.090719 |
| C6 | C7 | 1.407153 |
| C7 | C9 | 1.375229 |
| C7 | H8 | 1.080917 |
| C9 | C11 | 1.393557 |
| C9 | H10 | 1.082571 |
| C11 | C13 | 1.383869 |
| C11 | H12 | 1.079503 |
| C13 | C41 | 1.467898 |
| C15 | C24 | 1.529646 |
| C15 | C16 | 1.526971 |
| C15 | C20 | 1.525316 |
| C16 | H17 | 1.092671 |
| C16 | H18 | 1.090036 |
| C16 | H19 | 1.087886 |
| C20 | H21 | 1.092869 |
| C20 | H23 | 1.090857 |
| C20 | H22 | 1.088177 |
| C24 | H27 | 1.092102 |
| C24 | H26 | 1.090558 |
| C24 | H25 | 1.089856 |
| C28 | C37 | 1.529075 |
| C28 | C33 | 1.526162 |
| C28 | C29 | 1.525108 |
| C29 | H32 | 1.092332 |
| C29 | H31 | 1.090590 |
| C29 | H30 | 1.088322 |
| C33 | H34 | 1.092117 |
| C33 | H35 | 1.089155 |
| C33 | H36 | 1.087345 |
| C37 | H40 | 1.092454 |
| C37 | H38 | 1.091372 |
| C37 | H39 | 1.087728 |
| C41 | C42 | 1.389306 |
| C41 | N50 | 1.359325 |
| C42 | C44 | 1.381677 |
| C42 | H45 | 1.080612 |
| C43 | C46 | 1.380599 |
| C43 | N50 | 1.338662 |
| C43 | H47 | 1.082169 |
| C44 | C46 | 1.385258 |
| C44 | H48 | 1.081730 |
| C46 | H49 | 1.080684 |
| O52 | C53 | 1.394959 |
| O52 | H61 | 1.184894 |
| C53 | C54 | 1.520915 |
| C53 | O60 | 1.404296 |
| C53 | H58 | 1.111335 |
| C54 | O57 | 1.412009 |
| C54 | H55 | 1.098548 |
| C54 | H56 | 1.094070 |
| O57 | H84 | 0.965108 |
| O60 | H62 | 0.970628 |
| O63 | H65 | 0.978143 |
| O63 | H64 | 0.977413 |
| O66 | H68 | 0.978076 |
| O66 | H67 | 0.976004 |
| O69 | H71 | 0.971730 |
| O69 | H70 | 0.971675 |
| O72 | H73 | 0.975305 |
| O72 | H74 | 0.972247 |
| O75 | H77 | 0.986468 |
| O75 | H76 | 0.971104 |
| O78 | H79 | 0.989520 |
| O78 | H80 | 0.961750 |
| O81 | H83 | 0.982058 |
| O81 | H82 | 0.962351 |
Solvation input
| CPCM Dielectric | -0.03352752Eh |
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 | -2240.09511850 | Eh |
| Nuclear Repulsion | 5593.22113329 | Eh |
| Electronic Energy | -7833.31625179 | Eh |
| One Electron Energy | -14247.66945034 | Eh |
| Two Electron Energy | 6414.35319855 | Eh |
| Potential Energy | -4413.55964364 | Eh |
| Kinetic Energy | 2173.46452514 | Eh |
| Virial Ratio | 2.03065640 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.20517 | 183.37152 | 4.16635 |
| y | 4.90415 | -7.93471 | -3.03056 |
| z | 44.39514 | -43.37664 | 1.01849 |
| μ [Debye] | 13.34869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2240.0951185 | Eh |
| Final Single Point Energy | -2240.0951185 | |
| CPCM Dielectric | -0.03352752 | Eh |
| Nuclear Repulsion | 5593.22113329 | Eh |
Report data
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