GENERAL INFO
| Title: | /Orca 7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217018 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.281516 |
| Ru1 | N3 | 2.258874 |
| Ru1 | N6 | 2.139089 |
| Ru1 | C51 | 1.833642 |
| Ru1 | H53 | 1.565760 |
| P2 | C31 | 1.889997 |
| P2 | C18 | 1.882141 |
| P2 | C7 | 1.862957 |
| N3 | C44 | 1.487286 |
| N3 | C55 | 1.483440 |
| N3 | C15 | 1.476509 |
| O4 | C51 | 1.169435 |
| C5 | C12 | 1.393088 |
| C5 | C10 | 1.391594 |
| C5 | H52 | 1.091831 |
| N6 | C9 | 1.351259 |
| N6 | C14 | 1.349533 |
| C7 | C9 | 1.495458 |
| C7 | H54 | 1.102775 |
| C7 | H8 | 1.100779 |
| C9 | C10 | 1.395230 |
| C10 | H11 | 1.091053 |
| C12 | C14 | 1.391265 |
| C12 | H13 | 1.091020 |
| C14 | C15 | 1.496809 |
| C15 | H16 | 1.103226 |
| C15 | H17 | 1.101451 |
| C18 | C23 | 1.530124 |
| C18 | C19 | 1.527924 |
| C18 | C27 | 1.524350 |
| C19 | H21 | 1.101096 |
| C19 | H20 | 1.099798 |
| C19 | H22 | 1.098714 |
| C23 | H26 | 1.100921 |
| C23 | H25 | 1.100866 |
| C23 | H24 | 1.099701 |
| C27 | H29 | 1.101543 |
| C27 | H30 | 1.100756 |
| C27 | H28 | 1.098614 |
| C31 | C32 | 1.533858 |
| C31 | C36 | 1.526166 |
| C31 | C40 | 1.525703 |
| C32 | H33 | 1.104506 |
| C32 | H35 | 1.101539 |
| C32 | H34 | 1.101150 |
| C36 | H38 | 1.101666 |
| C36 | H37 | 1.099254 |
| C36 | H39 | 1.096674 |
| C40 | H42 | 1.101199 |
| C40 | H43 | 1.099678 |
| C40 | H41 | 1.098997 |
| C44 | C45 | 1.512431 |
| C44 | H50 | 1.103463 |
| C44 | H49 | 1.102297 |
| C45 | H48 | 1.099002 |
| C45 | H46 | 1.098211 |
| C45 | H47 | 1.097803 |
| C55 | C58 | 1.506313 |
| C55 | H56 | 1.105177 |
| C55 | H57 | 1.100834 |
| C58 | H59 | 1.098795 |
| C58 | H60 | 1.098301 |
| C58 | H61 | 1.098243 |
Solvation input
| CPCM Dielectric | -0.06706093Eh |
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 | -1404.63982365 | Eh |
| Nuclear Repulsion | 2980.67175838 | Eh |
| Electronic Energy | -4385.31158203 | Eh |
| One Electron Energy | -7855.32810460 | Eh |
| Two Electron Energy | 3470.01652257 | Eh |
| Potential Energy | -2744.16560383 | Eh |
| Kinetic Energy | 1339.52578019 | Eh |
| Virial Ratio | 2.04860977 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.76922 | 18.17021 | -2.59901 |
| y | 41.17254 | -41.90821 | -0.73567 |
| z | 27.88618 | -25.93308 | 1.95310 |
| μ [Debye] | 8.47249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.63982365 | Eh |
| CPCM Dielectric | -0.06706093 | Eh |
| Nuclear Repulsion | 2980.67175838 | Eh |
Report data
This HTML file
