GENERAL INFO
| Title: | /Orca TS0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217006 |
| 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 |
|---|---|---|
| P1 | Ru61 | 2.296527 |
| P1 | C17 | 1.907825 |
| P1 | C30 | 1.896203 |
| P1 | C6 | 1.826511 |
| N2 | C43 | 1.489536 |
| N2 | C54 | 1.480723 |
| N2 | C14 | 1.478417 |
| O3 | C50 | 1.173268 |
| C4 | C11 | 1.399890 |
| C4 | C9 | 1.386574 |
| C4 | H51 | 1.092839 |
| N5 | Ru61 | 2.132882 |
| N5 | C8 | 1.361075 |
| N5 | C13 | 1.344543 |
| C6 | C8 | 1.459979 |
| C6 | H53 | 1.288386 |
| C6 | H7 | 1.101285 |
| C8 | C9 | 1.408520 |
| C9 | H10 | 1.091586 |
| C11 | C13 | 1.390549 |
| C11 | H12 | 1.090957 |
| C13 | C14 | 1.499485 |
| C14 | H15 | 1.103785 |
| C14 | H16 | 1.101619 |
| C17 | C22 | 1.529899 |
| C17 | C18 | 1.528081 |
| C17 | C26 | 1.525847 |
| C18 | H20 | 1.102112 |
| C18 | H19 | 1.100112 |
| C18 | H21 | 1.097494 |
| C22 | H24 | 1.101723 |
| C22 | H25 | 1.100306 |
| C22 | H23 | 1.099875 |
| C26 | H28 | 1.102440 |
| C26 | H29 | 1.100622 |
| C26 | H27 | 1.098217 |
| C30 | C31 | 1.529606 |
| C30 | C35 | 1.528243 |
| C30 | C39 | 1.525930 |
| C31 | H33 | 1.102589 |
| C31 | H34 | 1.101185 |
| C31 | H32 | 1.100913 |
| C35 | H37 | 1.102267 |
| C35 | H36 | 1.099216 |
| C35 | H38 | 1.097428 |
| C39 | H41 | 1.101927 |
| C39 | H42 | 1.100561 |
| C39 | H40 | 1.098418 |
| C43 | C44 | 1.513325 |
| C43 | H48 | 1.102098 |
| C43 | H49 | 1.101051 |
| C44 | H47 | 1.099589 |
| C44 | H45 | 1.098571 |
| C44 | H46 | 1.098488 |
| C50 | Ru61 | 1.828625 |
| H52 | Ru61 | 1.570507 |
| C54 | C57 | 1.507346 |
| C54 | H55 | 1.106084 |
| C54 | H56 | 1.101294 |
| C57 | H58 | 1.099150 |
| C57 | H60 | 1.098747 |
| C57 | H59 | 1.097731 |
| O62 | C63 | 1.346847 |
| C63 | C66 | 1.519087 |
| C63 | H64 | 1.151634 |
| C63 | H65 | 1.129760 |
| C66 | H68 | 1.102436 |
| C66 | H67 | 1.101482 |
| C66 | H69 | 1.101039 |
Solvation input
| CPCM Dielectric | -0.02512185Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1559.17077584 | Eh |
| Nuclear Repulsion | 3620.18420931 | Eh |
| Electronic Energy | -5179.35498515 | Eh |
| One Electron Energy | -9368.39151118 | Eh |
| Two Electron Energy | 4189.03652604 | Eh |
| Potential Energy | -3052.73602213 | Eh |
| Kinetic Energy | 1493.56524629 | Eh |
| Virial Ratio | 2.04392545 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.87992 | 42.42833 | 1.54840 |
| y | 39.60149 | -42.09464 | -2.49315 |
| z | 23.87816 | -21.36672 | 2.51143 |
| μ [Debye] | 9.81827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1559.17077584 | Eh |
| CPCM Dielectric | -0.02512185 | Eh |
| Nuclear Repulsion | 3620.18420931 | Eh |
Report data
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