GENERAL INFO
| Title: | /Orca 10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194882 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H39N2O4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.276116 |
| Ru1 | P2 | 2.255264 |
| Ru1 | N6 | 2.132959 |
| Ru1 | C58 | 1.825238 |
| Ru1 | H60 | 1.596667 |
| P2 | C18 | 1.890413 |
| P2 | C31 | 1.888181 |
| P2 | C7 | 1.854643 |
| N3 | C45 | 1.501411 |
| N3 | C15 | 1.478318 |
| N3 | H44 | 1.023955 |
| O4 | C58 | 1.165669 |
| C5 | C10 | 1.385417 |
| C5 | C12 | 1.384445 |
| C5 | H59 | 1.082388 |
| N6 | C9 | 1.346062 |
| N6 | C14 | 1.340443 |
| C7 | C9 | 1.493471 |
| C7 | H61 | 1.094686 |
| C7 | H8 | 1.091324 |
| C9 | C10 | 1.386121 |
| C10 | H11 | 1.081430 |
| C12 | C14 | 1.385534 |
| C12 | H13 | 1.081696 |
| C14 | C15 | 1.497729 |
| C15 | H17 | 1.092266 |
| C15 | H16 | 1.091170 |
| C18 | C23 | 1.531707 |
| C18 | C19 | 1.528507 |
| C18 | C27 | 1.523747 |
| C19 | H21 | 1.092831 |
| C19 | H20 | 1.089611 |
| C19 | H22 | 1.088699 |
| C23 | H25 | 1.092608 |
| C23 | H24 | 1.090916 |
| C23 | H26 | 1.088913 |
| C27 | H29 | 1.093059 |
| C27 | H30 | 1.090854 |
| C27 | H28 | 1.088486 |
| C31 | C36 | 1.529136 |
| C31 | C32 | 1.528472 |
| C31 | C40 | 1.526852 |
| C32 | H34 | 1.092434 |
| C32 | H35 | 1.090654 |
| C32 | H33 | 1.088148 |
| C36 | H38 | 1.092361 |
| C36 | H37 | 1.089920 |
| C36 | H39 | 1.085849 |
| C40 | H42 | 1.092177 |
| C40 | H43 | 1.090349 |
| C40 | H41 | 1.088391 |
| C45 | C46 | 1.527267 |
| C45 | C50 | 1.520432 |
| C45 | C54 | 1.518355 |
| C46 | H47 | 1.091246 |
| C46 | H48 | 1.089694 |
| C46 | H49 | 1.089436 |
| C50 | H53 | 1.091716 |
| C50 | H52 | 1.089855 |
| C50 | H51 | 1.088651 |
| C54 | H55 | 1.091243 |
| C54 | H57 | 1.090758 |
| C54 | H56 | 1.089598 |
| O62 | C63 | 1.264746 |
| C63 | C64 | 1.520358 |
| C63 | O69 | 1.247341 |
| C64 | O67 | 1.403233 |
| C64 | H66 | 1.097762 |
| C64 | H65 | 1.096646 |
| O67 | H68 | 0.973667 |
Solvation input
| CPCM Dielectric | -0.02579113Eh |
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 | -1708.59633789 | Eh |
| Nuclear Repulsion | 3997.89769362 | Eh |
| Electronic Energy | -5706.49403151 | Eh |
| One Electron Energy | -10329.07314435 | Eh |
| Two Electron Energy | 4622.57911284 | Eh |
| Potential Energy | -3351.88867849 | Eh |
| Kinetic Energy | 1643.29234060 | Eh |
| Virial Ratio | 2.03973973 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.74813 | 9.64669 | -5.10144 |
| y | 27.16362 | -25.73188 | 1.43174 |
| z | 29.35163 | -28.12472 | 1.22691 |
| μ [Debye] | 13.82417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.59633789 | Eh |
| CPCM Dielectric | -0.02579113 | Eh |
| Nuclear Repulsion | 3997.89769362 | Eh |
Report data
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