GENERAL INFO
| Title: | /Orca TS3A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194847 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.292827 |
| Ru1 | P2 | 2.264726 |
| Ru1 | N6 | 2.145708 |
| Ru1 | C58 | 1.819204 |
| Ru1 | H61 | 1.607108 |
| P2 | C18 | 1.892728 |
| P2 | C31 | 1.891596 |
| P2 | C7 | 1.850465 |
| N3 | C45 | 1.502537 |
| N3 | C15 | 1.470150 |
| N3 | H44 | 1.023301 |
| O4 | C58 | 1.168051 |
| C5 | C10 | 1.385585 |
| C5 | C12 | 1.384492 |
| C5 | H59 | 1.082304 |
| N6 | C9 | 1.346728 |
| N6 | C14 | 1.341347 |
| C7 | C9 | 1.492966 |
| C7 | H60 | 1.094940 |
| C7 | H8 | 1.090427 |
| C9 | C10 | 1.386171 |
| C10 | H11 | 1.081470 |
| C12 | C14 | 1.385262 |
| C12 | H13 | 1.081338 |
| C14 | C15 | 1.494346 |
| C15 | H16 | 1.095098 |
| C15 | H17 | 1.091604 |
| C18 | C23 | 1.531208 |
| C18 | C19 | 1.528027 |
| C18 | C27 | 1.524207 |
| C19 | H21 | 1.092881 |
| C19 | H22 | 1.089709 |
| C19 | H20 | 1.089594 |
| C23 | H25 | 1.092748 |
| C23 | H24 | 1.090568 |
| C23 | H26 | 1.087198 |
| C27 | H29 | 1.093108 |
| C27 | H30 | 1.090653 |
| C27 | H28 | 1.088180 |
| C31 | C36 | 1.529307 |
| C31 | C32 | 1.528467 |
| C31 | C40 | 1.526888 |
| C32 | H34 | 1.092357 |
| C32 | H35 | 1.090943 |
| C32 | H33 | 1.087883 |
| C36 | H38 | 1.092353 |
| C36 | H37 | 1.089810 |
| C36 | H39 | 1.085233 |
| C40 | H42 | 1.092315 |
| C40 | H43 | 1.089864 |
| C40 | H41 | 1.088360 |
| C45 | C46 | 1.527169 |
| C45 | C50 | 1.521054 |
| C45 | C54 | 1.518115 |
| C46 | H47 | 1.091277 |
| C46 | H49 | 1.089605 |
| C46 | H48 | 1.089491 |
| C50 | H53 | 1.092221 |
| C50 | H52 | 1.089347 |
| C50 | H51 | 1.088632 |
| C54 | H55 | 1.090839 |
| C54 | H56 | 1.090066 |
| C54 | H57 | 1.089681 |
| O62 | H63 | 0.965569 |
| O64 | C65 | 1.250654 |
| C65 | C67 | 1.512494 |
| C65 | H66 | 1.105637 |
| C67 | O70 | 1.408018 |
| C67 | H68 | 1.103012 |
| C67 | H69 | 1.090018 |
| O70 | H71 | 0.974790 |
Solvation input
| CPCM Dielectric | -0.02404744Eh |
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 | -1709.72422290 | Eh |
| Nuclear Repulsion | 4053.79438389 | Eh |
| Electronic Energy | -5763.51860679 | Eh |
| One Electron Energy | -10442.60058808 | Eh |
| Two Electron Energy | 4679.08198129 | Eh |
| Potential Energy | -3354.08086433 | Eh |
| Kinetic Energy | 1644.35664143 | Eh |
| Virial Ratio | 2.03975268 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.30058 | -25.25779 | 1.04279 |
| y | 34.15463 | -31.23811 | 2.91652 |
| z | 22.11503 | -24.95462 | -2.83959 |
| μ [Debye] | 10.68063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1709.7242229 | Eh |
| CPCM Dielectric | -0.02404744 | Eh |
| Nuclear Repulsion | 4053.79438389 | Eh |
Report data
This HTML file
