GENERAL INFO
| Title: | /Orca TS2A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194829 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.272987 |
| Ru1 | N3 | 2.193472 |
| Ru1 | N6 | 2.140546 |
| Ru1 | C58 | 1.825164 |
| Ru1 | H60 | 1.572044 |
| P2 | C18 | 1.889225 |
| P2 | C31 | 1.887298 |
| P2 | C7 | 1.855193 |
| N3 | C45 | 1.493629 |
| N3 | C15 | 1.465699 |
| N3 | H44 | 1.256468 |
| O4 | C58 | 1.167571 |
| C5 | C10 | 1.386984 |
| C5 | C12 | 1.382741 |
| C5 | H59 | 1.082395 |
| N6 | C9 | 1.347454 |
| N6 | C14 | 1.340918 |
| C7 | C9 | 1.492603 |
| C7 | H8 | 1.094643 |
| C7 | H61 | 1.091183 |
| C9 | C10 | 1.384266 |
| C10 | H11 | 1.081401 |
| C12 | C14 | 1.386654 |
| C12 | H13 | 1.081499 |
| C14 | C15 | 1.491396 |
| C15 | H16 | 1.098284 |
| C15 | H17 | 1.095654 |
| C18 | C23 | 1.530370 |
| C18 | C27 | 1.527570 |
| C18 | C19 | 1.525838 |
| C19 | H20 | 1.092225 |
| C19 | H22 | 1.090219 |
| C19 | H21 | 1.088959 |
| C23 | H25 | 1.092343 |
| C23 | H24 | 1.091367 |
| C23 | H26 | 1.090837 |
| C27 | H29 | 1.092536 |
| C27 | H30 | 1.089720 |
| C27 | H28 | 1.086418 |
| C31 | C36 | 1.530532 |
| C31 | C32 | 1.527723 |
| C31 | C40 | 1.523869 |
| C32 | H34 | 1.092230 |
| C32 | H35 | 1.089584 |
| C32 | H33 | 1.088881 |
| C36 | H37 | 1.091938 |
| C36 | H38 | 1.090454 |
| C36 | H39 | 1.090454 |
| C40 | H42 | 1.092732 |
| C40 | H41 | 1.090715 |
| C40 | H43 | 1.088492 |
| H44 | O62 | 1.245915 |
| C45 | C46 | 1.531125 |
| C45 | C54 | 1.523585 |
| C45 | C50 | 1.523450 |
| C46 | H49 | 1.091136 |
| C46 | H47 | 1.089977 |
| C46 | H48 | 1.089960 |
| C50 | H53 | 1.090687 |
| C50 | H52 | 1.090217 |
| C50 | H51 | 1.089481 |
| C54 | H55 | 1.091365 |
| C54 | H56 | 1.091208 |
| C54 | H57 | 1.089635 |
| O62 | C63 | 1.365312 |
| C63 | C66 | 1.522191 |
| C63 | H65 | 1.124896 |
| C63 | H64 | 1.108380 |
| C66 | O69 | 1.414628 |
| C66 | H68 | 1.100900 |
| C66 | H67 | 1.093500 |
| O69 | H70 | 0.972723 |
Solvation input
| CPCM Dielectric | -0.02576544Eh |
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 | -1634.45824930 | Eh |
| Nuclear Repulsion | 3796.40817675 | Eh |
| Electronic Energy | -5430.86642605 | Eh |
| One Electron Energy | -9823.45439232 | Eh |
| Two Electron Energy | 4392.58796627 | Eh |
| Potential Energy | -3203.76231106 | Eh |
| Kinetic Energy | 1569.30406175 | Eh |
| Virial Ratio | 2.04151789 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.68187 | -3.78189 | -3.10002 |
| y | 42.57377 | -40.29524 | 2.27853 |
| z | 1.14411 | -4.40834 | -3.26423 |
| μ [Debye] | 12.82464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.4582493 | Eh |
| Final Single Point Energy | -1634.4582493 | |
| CPCM Dielectric | -0.02576544 | Eh |
| Nuclear Repulsion | 3796.40817675 | Eh |
Report data
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