GENERAL INFO
| Title: | /Orca TS3B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217002 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Ru61 | 2.303800 |
| P1 | C17 | 1.904959 |
| P1 | C30 | 1.900582 |
| P1 | C6 | 1.830576 |
| N2 | C43 | 1.489648 |
| N2 | C14 | 1.484025 |
| N2 | C54 | 1.481667 |
| O3 | C50 | 1.175015 |
| C4 | C11 | 1.405756 |
| C4 | C9 | 1.384249 |
| C4 | H51 | 1.092900 |
| N5 | Ru61 | 2.119593 |
| N5 | C8 | 1.363168 |
| N5 | C13 | 1.346265 |
| C6 | C8 | 1.440827 |
| C6 | H7 | 1.098605 |
| C8 | C9 | 1.412499 |
| C9 | H10 | 1.091858 |
| C11 | C13 | 1.386268 |
| C11 | H12 | 1.091263 |
| C13 | C14 | 1.496897 |
| C14 | H15 | 1.103895 |
| C14 | H16 | 1.101983 |
| C17 | C22 | 1.529899 |
| C17 | C18 | 1.529007 |
| C17 | C26 | 1.525025 |
| C18 | H20 | 1.102103 |
| C18 | H19 | 1.099827 |
| C18 | H21 | 1.097358 |
| C22 | H24 | 1.101567 |
| C22 | H25 | 1.099992 |
| C22 | H23 | 1.099437 |
| C26 | H28 | 1.102397 |
| C26 | H29 | 1.100590 |
| C26 | H27 | 1.098475 |
| C30 | C31 | 1.529663 |
| C30 | C35 | 1.528890 |
| C30 | C39 | 1.527423 |
| C31 | H33 | 1.102025 |
| C31 | H34 | 1.098602 |
| C31 | H32 | 1.098156 |
| C35 | H37 | 1.102088 |
| C35 | H36 | 1.099229 |
| C35 | H38 | 1.096066 |
| C39 | H41 | 1.101607 |
| C39 | H42 | 1.100730 |
| C39 | H40 | 1.098374 |
| C43 | C44 | 1.513953 |
| C43 | H48 | 1.100648 |
| C43 | H49 | 1.099722 |
| C44 | H47 | 1.099754 |
| C44 | H45 | 1.098678 |
| C44 | H46 | 1.098431 |
| C50 | Ru61 | 1.827949 |
| H52 | Ru61 | 1.621025 |
| C54 | C57 | 1.507554 |
| C54 | H55 | 1.106236 |
| C54 | H56 | 1.101358 |
| C57 | H58 | 1.099179 |
| C57 | H60 | 1.099158 |
| C57 | H59 | 1.097417 |
Solvation input
| CPCM Dielectric | -0.01800674Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1405.29406478 | Eh |
| Nuclear Repulsion | 3003.16184375 | Eh |
| Electronic Energy | -4408.45590853 | Eh |
| One Electron Energy | -7928.05248875 | Eh |
| Two Electron Energy | 3519.59658021 | Eh |
| Potential Energy | -2745.34730526 | Eh |
| Kinetic Energy | 1340.05324047 | Eh |
| Virial Ratio | 2.04868525 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.81134 | 12.93310 | -0.87824 |
| y | 40.67464 | -41.30819 | -0.63356 |
| z | 38.08073 | -35.97958 | 2.10116 |
| μ [Debye] | 6.00831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.29406478 | Eh |
| CPCM Dielectric | -0.01800674 | Eh |
| Nuclear Repulsion | 3003.16184375 | Eh |
Report data
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