GENERAL INFO
| Title: | /Orca TS1A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194866 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H43N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.292526 |
| Ru1 | N3 | 2.222066 |
| Ru1 | N6 | 2.138984 |
| Ru1 | C58 | 1.834850 |
| Ru1 | H60 | 1.596096 |
| P2 | C18 | 1.892425 |
| P2 | C31 | 1.887002 |
| P2 | C7 | 1.854419 |
| N3 | C45 | 1.489799 |
| N3 | C15 | 1.468658 |
| N3 | H44 | 1.236655 |
| O4 | C58 | 1.161989 |
| C5 | C10 | 1.385548 |
| C5 | C12 | 1.384955 |
| C5 | H59 | 1.082518 |
| N6 | C9 | 1.344099 |
| N6 | C14 | 1.341193 |
| C7 | C9 | 1.493411 |
| C7 | H63 | 1.094588 |
| C7 | H8 | 1.091449 |
| C9 | C10 | 1.386531 |
| C10 | H11 | 1.081442 |
| C12 | C14 | 1.385210 |
| C12 | H13 | 1.081732 |
| C14 | C15 | 1.497514 |
| C15 | H17 | 1.099118 |
| C15 | H16 | 1.093435 |
| C18 | C23 | 1.530659 |
| C18 | C19 | 1.527531 |
| C18 | C27 | 1.524126 |
| C19 | H21 | 1.092119 |
| C19 | H20 | 1.089919 |
| C19 | H22 | 1.088297 |
| C23 | H25 | 1.091649 |
| C23 | H26 | 1.090588 |
| C23 | H24 | 1.090456 |
| C27 | H29 | 1.092675 |
| C27 | H30 | 1.090517 |
| C27 | H28 | 1.088323 |
| C31 | C32 | 1.529148 |
| C31 | C36 | 1.528797 |
| C31 | C40 | 1.526477 |
| C32 | H34 | 1.092236 |
| C32 | H35 | 1.090666 |
| C32 | H33 | 1.088177 |
| C36 | H38 | 1.092290 |
| C36 | H37 | 1.089725 |
| C36 | H39 | 1.085878 |
| C40 | H42 | 1.091981 |
| C40 | H43 | 1.090579 |
| C40 | H41 | 1.088812 |
| H44 | O64 | 1.280336 |
| C45 | C46 | 1.531095 |
| C45 | C54 | 1.523633 |
| C45 | C50 | 1.522141 |
| C46 | H47 | 1.090680 |
| C46 | H48 | 1.090507 |
| C46 | H49 | 1.090292 |
| C50 | H53 | 1.090917 |
| C50 | H52 | 1.090624 |
| C50 | H51 | 1.089167 |
| C54 | H55 | 1.091857 |
| C54 | H57 | 1.091347 |
| C54 | H56 | 1.091104 |
| O64 | C65 | 1.370264 |
| C65 | C68 | 1.520746 |
| C65 | H66 | 1.113840 |
| C65 | H67 | 1.110574 |
| C68 | O71 | 1.423189 |
| C68 | H70 | 1.099341 |
| C68 | H69 | 1.093432 |
| O71 | H72 | 0.964234 |
Solvation input
| CPCM Dielectric | -0.02948596Eh |
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 | -1635.62050427 | Eh |
| Nuclear Repulsion | 3789.41033579 | Eh |
| Electronic Energy | -5425.03084006 | Eh |
| One Electron Energy | -9810.83507420 | Eh |
| Two Electron Energy | 4385.80423414 | Eh |
| Potential Energy | -3206.00296617 | Eh |
| Kinetic Energy | 1570.38246189 | Eh |
| Virial Ratio | 2.04154277 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.13069 | 9.77648 | -3.35421 |
| y | 3.38407 | 0.69287 | 4.07694 |
| z | 30.91422 | -28.44085 | 2.47336 |
| μ [Debye] | 14.81885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1635.62050427 | Eh |
| Final Single Point Energy | -1635.62050427 | |
| CPCM Dielectric | -0.02948596 | Eh |
| Nuclear Repulsion | 3789.41033579 | Eh |
Report data
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