GENERAL INFO
| Title: | /Orca TS2Fbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194848 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Ru61 | 2.285497 |
| P1 | C14 | 1.889548 |
| P1 | C27 | 1.888767 |
| P1 | C4 | 1.833991 |
| O2 | C13 | 1.165015 |
| N3 | C12 | 1.350959 |
| N3 | C5 | 1.349621 |
| C4 | C5 | 1.495839 |
| C4 | H52 | 1.094038 |
| C4 | H51 | 1.092298 |
| C5 | C6 | 1.389049 |
| C6 | C8 | 1.379795 |
| C6 | H7 | 1.081606 |
| C8 | C10 | 1.379804 |
| C8 | H9 | 1.082309 |
| C10 | C12 | 1.389377 |
| C10 | H11 | 1.080694 |
| C12 | C40 | 1.479757 |
| C13 | Ru61 | 1.799822 |
| C14 | C23 | 1.530800 |
| C14 | C15 | 1.527664 |
| C14 | C19 | 1.525223 |
| C15 | H16 | 1.092123 |
| C15 | H17 | 1.089320 |
| C15 | H18 | 1.087907 |
| C19 | H20 | 1.092540 |
| C19 | H22 | 1.090570 |
| C19 | H21 | 1.088567 |
| C23 | H26 | 1.091770 |
| C23 | H24 | 1.090916 |
| C23 | H25 | 1.089984 |
| C27 | C32 | 1.530167 |
| C27 | C36 | 1.528566 |
| C27 | C28 | 1.526634 |
| C28 | H31 | 1.091932 |
| C28 | H30 | 1.090055 |
| C28 | H29 | 1.088631 |
| C32 | H33 | 1.092100 |
| C32 | H34 | 1.089535 |
| C32 | H35 | 1.085650 |
| C36 | H39 | 1.092243 |
| C36 | H38 | 1.090508 |
| C36 | H37 | 1.088298 |
| C40 | C41 | 1.390605 |
| C40 | N49 | 1.336890 |
| C41 | C43 | 1.381210 |
| C41 | H44 | 1.080838 |
| C42 | C45 | 1.385160 |
| C42 | N49 | 1.330756 |
| C42 | H46 | 1.085833 |
| C43 | C45 | 1.386039 |
| C43 | H47 | 1.082681 |
| C45 | H48 | 1.081741 |
| H50 | Ru61 | 1.675975 |
| O53 | Ru61 | 2.150352 |
| O53 | C54 | 1.299131 |
| C54 | Ru61 | 2.208382 |
| C54 | C56 | 1.505087 |
| C54 | H55 | 1.104797 |
| C56 | O59 | 1.413148 |
| C56 | H57 | 1.099684 |
| C56 | H58 | 1.096266 |
| O59 | H60 | 0.962099 |
| Ru61 | H62 | 1.687715 |
Solvation input
| CPCM Dielectric | -0.03015570Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1629.64649967 | Eh |
| Nuclear Repulsion | 3578.75903655 | Eh |
| Electronic Energy | -5208.40553622 | Eh |
| One Electron Energy | -9384.39508083 | Eh |
| Two Electron Energy | 4175.98954461 | Eh |
| Potential Energy | -3194.14699545 | Eh |
| Kinetic Energy | 1564.50049578 | Eh |
| Virial Ratio | 2.04164013 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.15859 | 46.83651 | -2.32208 |
| y | 34.43604 | -33.30044 | 1.13561 |
| z | 36.57441 | -34.35444 | 2.21997 |
| μ [Debye] | 8.66076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.64649967 | Eh |
| Final Single Point Energy | -1629.64649967 | |
| CPCM Dielectric | -0.0301557 | Eh |
| Nuclear Repulsion | 3578.75903655 | Eh |
Report data
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