GENERAL INFO
| Title: | /Orca TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217008 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.357571 |
| Ru1 | C56 | 2.305572 |
| Ru1 | O55 | 2.222784 |
| Ru1 | C51 | 1.790987 |
| Ru1 | H57 | 1.696826 |
| Ru1 | H53 | 1.613886 |
| P2 | C31 | 1.897196 |
| P2 | C18 | 1.895588 |
| P2 | C7 | 1.835722 |
| N3 | C63 | 1.457460 |
| N3 | C44 | 1.456552 |
| N3 | C15 | 1.451763 |
| O4 | C51 | 1.174368 |
| C5 | C10 | 1.388772 |
| C5 | C12 | 1.386488 |
| C5 | H52 | 1.092485 |
| N6 | C9 | 1.354919 |
| N6 | C14 | 1.350274 |
| C7 | C9 | 1.494714 |
| C7 | H54 | 1.104347 |
| C7 | H8 | 1.100918 |
| C9 | C10 | 1.396532 |
| C10 | H11 | 1.091665 |
| C12 | C14 | 1.396941 |
| C12 | H13 | 1.090868 |
| C14 | C15 | 1.501470 |
| C15 | H17 | 1.106958 |
| C15 | H16 | 1.102079 |
| C18 | C23 | 1.530710 |
| C18 | C19 | 1.529445 |
| C18 | C27 | 1.524077 |
| C19 | H21 | 1.101939 |
| C19 | H20 | 1.100449 |
| C19 | H22 | 1.098839 |
| C23 | H25 | 1.101817 |
| C23 | H24 | 1.100358 |
| C23 | H26 | 1.099718 |
| C27 | H29 | 1.102433 |
| C27 | H30 | 1.100594 |
| C27 | H28 | 1.098380 |
| C31 | C32 | 1.529664 |
| C31 | C36 | 1.529370 |
| C31 | C40 | 1.527605 |
| C32 | H34 | 1.101706 |
| C32 | H35 | 1.100467 |
| C32 | H33 | 1.097738 |
| C36 | H38 | 1.101747 |
| C36 | H37 | 1.099312 |
| C36 | H39 | 1.096512 |
| C40 | H42 | 1.101663 |
| C40 | H43 | 1.099299 |
| C40 | H41 | 1.098619 |
| C44 | C45 | 1.510839 |
| C44 | H49 | 1.114281 |
| C44 | H50 | 1.101516 |
| C45 | H46 | 1.100471 |
| C45 | H48 | 1.099993 |
| C45 | H47 | 1.098897 |
| O55 | C56 | 1.292187 |
| C56 | C59 | 1.507295 |
| C56 | H58 | 1.113005 |
| C59 | H60 | 1.101782 |
| C59 | H62 | 1.098355 |
| C59 | H61 | 1.097575 |
| C63 | C66 | 1.510718 |
| C63 | H64 | 1.115170 |
| C63 | H65 | 1.102386 |
| C66 | H67 | 1.100831 |
| C66 | H68 | 1.100360 |
| C66 | H69 | 1.098812 |
Solvation input
| CPCM Dielectric | -0.02232848Eh |
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 | -1559.17491575 | Eh |
| Nuclear Repulsion | 3511.78985467 | Eh |
| Electronic Energy | -5070.96477042 | Eh |
| One Electron Energy | -9152.06510123 | Eh |
| Two Electron Energy | 4081.10033081 | Eh |
| Potential Energy | -3052.69231153 | Eh |
| Kinetic Energy | 1493.51739578 | Eh |
| Virial Ratio | 2.04396167 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.44701 | 42.51834 | -1.92867 |
| y | 2.57073 | -1.99389 | 0.57684 |
| z | 68.55573 | -66.53638 | 2.01935 |
| μ [Debye] | 7.24760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1559.17491575 | Eh |
| CPCM Dielectric | -0.02232848 | Eh |
| Nuclear Repulsion | 3511.78985467 | Eh |
Report data
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