GENERAL INFO
| Title: | /Orca TS1Cbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194860 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H31N2O2PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.304666 |
| Ru1 | N50 | 2.180405 |
| Ru1 | N4 | 2.126039 |
| Ru1 | H52 | 1.889472 |
| Ru1 | C14 | 1.836610 |
| Ru1 | H51 | 1.601568 |
| P2 | C15 | 1.892992 |
| P2 | C28 | 1.889886 |
| P2 | C5 | 1.818150 |
| O3 | C14 | 1.161975 |
| N4 | C6 | 1.351135 |
| N4 | C13 | 1.347523 |
| C5 | C6 | 1.457550 |
| C5 | H55 | 1.232189 |
| C5 | H53 | 1.090203 |
| C6 | C7 | 1.400477 |
| C7 | C9 | 1.377005 |
| C7 | H8 | 1.081564 |
| C9 | C11 | 1.390486 |
| C9 | H10 | 1.082355 |
| C11 | C13 | 1.384597 |
| C11 | H12 | 1.079678 |
| C13 | C41 | 1.466545 |
| C15 | C24 | 1.530639 |
| C15 | C20 | 1.526906 |
| C15 | C16 | 1.526834 |
| C16 | H17 | 1.092431 |
| C16 | H18 | 1.089978 |
| C16 | H19 | 1.087449 |
| C20 | H21 | 1.092655 |
| C20 | H23 | 1.090777 |
| C20 | H22 | 1.087473 |
| C24 | H27 | 1.092033 |
| C24 | H26 | 1.089941 |
| C24 | H25 | 1.089736 |
| C28 | C37 | 1.529252 |
| C28 | C33 | 1.527884 |
| C28 | C29 | 1.526423 |
| C29 | H32 | 1.092285 |
| C29 | H31 | 1.090557 |
| C29 | H30 | 1.087602 |
| C33 | H34 | 1.092530 |
| C33 | H35 | 1.090152 |
| C33 | H36 | 1.087874 |
| C37 | H40 | 1.092957 |
| C37 | H39 | 1.091987 |
| C37 | H38 | 1.090305 |
| C41 | C42 | 1.390159 |
| C41 | N50 | 1.356171 |
| C42 | C44 | 1.380809 |
| C42 | H45 | 1.080578 |
| C43 | C46 | 1.380571 |
| C43 | N50 | 1.336392 |
| C43 | H47 | 1.082055 |
| C44 | C46 | 1.385151 |
| C44 | H48 | 1.081790 |
| C46 | H49 | 1.080680 |
| O56 | H57 | 0.962698 |
Solvation input
| CPCM Dielectric | -0.03118595Eh |
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 | -1476.98952852 | Eh |
| Nuclear Repulsion | 3043.35358859 | Eh |
| Electronic Energy | -4520.34311712 | Eh |
| One Electron Energy | -8107.36287367 | Eh |
| Two Electron Energy | 3587.01975656 | Eh |
| Potential Energy | -2889.28295485 | Eh |
| Kinetic Energy | 1412.29342633 | Eh |
| Virial Ratio | 2.04580925 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.24160 | -10.76654 | -1.52494 |
| y | -70.66193 | 72.90552 | 2.24360 |
| z | 39.26874 | -36.81815 | 2.45059 |
| μ [Debye] | 9.29221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1476.98952852 | Eh |
| Final Single Point Energy | -1476.98952852 | |
| CPCM Dielectric | -0.03118595 | Eh |
| Nuclear Repulsion | 3043.35358859 | Eh |
Report data
This HTML file
