GENERAL INFO
| Title: | /Orca TS3Abpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194846 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O4PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.275554 |
| Ru1 | O60 | 2.252831 |
| Ru1 | N50 | 2.166828 |
| Ru1 | N4 | 2.132829 |
| Ru1 | C14 | 1.823391 |
| Ru1 | H51 | 1.607713 |
| P2 | C15 | 1.891955 |
| P2 | C28 | 1.885990 |
| P2 | C5 | 1.848635 |
| O3 | C14 | 1.165987 |
| N4 | C13 | 1.347590 |
| N4 | C6 | 1.342018 |
| C5 | C6 | 1.489652 |
| C5 | H63 | 1.094752 |
| C5 | H62 | 1.090961 |
| C6 | C7 | 1.388698 |
| C7 | C9 | 1.383133 |
| C7 | H8 | 1.081346 |
| C9 | C11 | 1.384071 |
| C9 | H10 | 1.081928 |
| C11 | C13 | 1.387852 |
| C11 | H12 | 1.080135 |
| C13 | C41 | 1.466553 |
| C15 | C24 | 1.530193 |
| C15 | C16 | 1.527209 |
| C15 | C20 | 1.525258 |
| C16 | H17 | 1.092349 |
| C16 | H18 | 1.089125 |
| C16 | H19 | 1.089053 |
| C20 | H21 | 1.092661 |
| C20 | H23 | 1.090510 |
| C20 | H22 | 1.088208 |
| C24 | H27 | 1.092034 |
| C24 | H25 | 1.090560 |
| C24 | H26 | 1.089639 |
| C28 | C37 | 1.527890 |
| C28 | C33 | 1.527659 |
| C28 | C29 | 1.525726 |
| C29 | H32 | 1.092350 |
| C29 | H31 | 1.090641 |
| C29 | H30 | 1.089145 |
| C33 | H34 | 1.092667 |
| C33 | H35 | 1.089847 |
| C33 | H36 | 1.086047 |
| C37 | H40 | 1.092958 |
| C37 | H39 | 1.090848 |
| C37 | H38 | 1.088409 |
| C41 | C42 | 1.389748 |
| C41 | N50 | 1.356516 |
| C42 | C44 | 1.381714 |
| C42 | H45 | 1.080591 |
| C43 | C46 | 1.381165 |
| C43 | N50 | 1.337298 |
| C43 | H47 | 1.082451 |
| C44 | C46 | 1.384925 |
| C44 | H48 | 1.081684 |
| C46 | H49 | 1.080727 |
| O52 | C53 | 1.243122 |
| C53 | C55 | 1.518070 |
| C53 | H54 | 1.106700 |
| C55 | O58 | 1.402046 |
| C55 | H56 | 1.103553 |
| C55 | H57 | 1.092121 |
| O58 | H59 | 0.976300 |
| O60 | H61 | 0.965580 |
Solvation input
| CPCM Dielectric | -0.03216368Eh |
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 | -1704.93908991 | Eh |
| Nuclear Repulsion | 3840.22050395 | Eh |
| Electronic Energy | -5545.15959385 | Eh |
| One Electron Energy | -10011.02334362 | Eh |
| Two Electron Energy | 4465.86374977 | Eh |
| Potential Energy | -3344.60945881 | Eh |
| Kinetic Energy | 1639.67036891 | Eh |
| Virial Ratio | 2.03980600 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.21012 | 41.26519 | 2.05507 |
| y | 7.15981 | -3.05522 | 4.10459 |
| z | 66.07458 | -65.99844 | 0.07614 |
| μ [Debye] | 11.66925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1704.93908991 | Eh |
| Final Single Point Energy | -1704.93908991 | |
| CPCM Dielectric | -0.03216368 | Eh |
| Nuclear Repulsion | 3840.22050395 | Eh |
Report data
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