GENERAL INFO
| Title: | /Orca 7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194886 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H31N2O4PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.271344 |
| Ru1 | O53 | 2.249017 |
| Ru1 | N50 | 2.159027 |
| Ru1 | N4 | 2.126206 |
| Ru1 | C14 | 1.830072 |
| Ru1 | H51 | 1.602973 |
| P2 | C15 | 1.891043 |
| P2 | C28 | 1.887914 |
| P2 | C5 | 1.854619 |
| O3 | C14 | 1.163009 |
| N4 | C13 | 1.347251 |
| N4 | C6 | 1.341315 |
| C5 | C6 | 1.494310 |
| C5 | H54 | 1.095000 |
| C5 | H52 | 1.091111 |
| C6 | C7 | 1.388671 |
| C7 | C9 | 1.384135 |
| C7 | H8 | 1.081403 |
| C9 | C11 | 1.383756 |
| C9 | H10 | 1.081917 |
| C11 | C13 | 1.388098 |
| C11 | H12 | 1.080136 |
| C13 | C41 | 1.466484 |
| C15 | C24 | 1.530569 |
| C15 | C16 | 1.527629 |
| C15 | C20 | 1.525229 |
| C16 | H17 | 1.092239 |
| C16 | H18 | 1.089264 |
| C16 | H19 | 1.088501 |
| C20 | H21 | 1.092620 |
| C20 | H23 | 1.090621 |
| C20 | H22 | 1.088407 |
| C24 | H27 | 1.091892 |
| C24 | H25 | 1.090774 |
| C24 | H26 | 1.089776 |
| C28 | C37 | 1.528959 |
| C28 | C33 | 1.527338 |
| C28 | C29 | 1.526277 |
| C29 | H32 | 1.092082 |
| C29 | H31 | 1.090677 |
| C29 | H30 | 1.088545 |
| C33 | H34 | 1.092540 |
| C33 | H35 | 1.089865 |
| C33 | H36 | 1.086248 |
| C37 | H40 | 1.092452 |
| C37 | H38 | 1.090026 |
| C37 | H39 | 1.089890 |
| C41 | C42 | 1.389359 |
| C41 | N50 | 1.356338 |
| C42 | C44 | 1.381713 |
| C42 | H45 | 1.080626 |
| C43 | C46 | 1.381365 |
| C43 | N50 | 1.336293 |
| C43 | H47 | 1.081808 |
| C44 | C46 | 1.384907 |
| C44 | H48 | 1.081710 |
| C46 | H49 | 1.080744 |
| O53 | C55 | 1.279139 |
| C55 | C56 | 1.523624 |
| C55 | O61 | 1.230265 |
| C56 | O59 | 1.410043 |
| C56 | H58 | 1.097566 |
| C56 | H57 | 1.095956 |
| O59 | H60 | 0.972883 |
Solvation input
| CPCM Dielectric | -0.03625285Eh |
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 | -1703.80958505 | Eh |
| Nuclear Repulsion | 3787.14271532 | Eh |
| Electronic Energy | -5490.95230037 | Eh |
| One Electron Energy | -9902.98147225 | Eh |
| Two Electron Energy | 4412.02917188 | Eh |
| Potential Energy | -3342.39684661 | Eh |
| Kinetic Energy | 1638.58726156 | Eh |
| Virial Ratio | 2.03980400 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.70108 | 14.36356 | -4.33752 |
| y | -17.13171 | 19.92115 | 2.78944 |
| z | 65.97303 | -64.45979 | 1.51324 |
| μ [Debye] | 13.66082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1703.80958505 | Eh |
| Final Single Point Energy | -1703.80958505 | |
| CPCM Dielectric | -0.03625285 | Eh |
| Nuclear Repulsion | 3787.14271532 | Eh |
Report data
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