GENERAL INFO
| Title: | /Orca TS2Abpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194855 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.297571 |
| Ru1 | N50 | 2.183651 |
| Ru1 | N4 | 2.125683 |
| Ru1 | C14 | 1.829558 |
| Ru1 | H51 | 1.573030 |
| P2 | C15 | 1.897651 |
| P2 | C28 | 1.887066 |
| P2 | C5 | 1.809125 |
| O3 | C14 | 1.164824 |
| N4 | C6 | 1.352417 |
| N4 | C13 | 1.345607 |
| C5 | C6 | 1.455382 |
| C5 | H61 | 1.326809 |
| C5 | H59 | 1.090113 |
| C6 | C7 | 1.401292 |
| C7 | C9 | 1.378652 |
| C7 | H8 | 1.081443 |
| C9 | C11 | 1.389979 |
| C9 | H10 | 1.082537 |
| C11 | C13 | 1.386292 |
| C11 | H12 | 1.079666 |
| C13 | C41 | 1.467036 |
| C15 | C24 | 1.529566 |
| C15 | C16 | 1.527189 |
| C15 | C20 | 1.525208 |
| C16 | H17 | 1.092608 |
| C16 | H18 | 1.090141 |
| C16 | H19 | 1.087440 |
| C20 | H21 | 1.092845 |
| C20 | H23 | 1.090942 |
| C20 | H22 | 1.088135 |
| C24 | H27 | 1.092131 |
| C24 | H26 | 1.090324 |
| C24 | H25 | 1.090110 |
| C28 | C37 | 1.528568 |
| C28 | C33 | 1.527826 |
| C28 | C29 | 1.525844 |
| C29 | H32 | 1.092233 |
| C29 | H31 | 1.090742 |
| C29 | H30 | 1.088146 |
| C33 | H34 | 1.092671 |
| C33 | H35 | 1.089822 |
| C33 | H36 | 1.086862 |
| C37 | H40 | 1.092670 |
| C37 | H38 | 1.090739 |
| C37 | H39 | 1.088269 |
| C41 | C42 | 1.388860 |
| C41 | N50 | 1.359318 |
| C42 | C44 | 1.381631 |
| C42 | H45 | 1.080560 |
| C43 | C46 | 1.380205 |
| C43 | N50 | 1.339481 |
| C43 | H47 | 1.082227 |
| C44 | C46 | 1.385311 |
| C44 | H48 | 1.081658 |
| C46 | H49 | 1.080660 |
| O52 | C53 | 1.349037 |
| O52 | H61 | 1.307028 |
| C53 | C54 | 1.519161 |
| C53 | H58 | 1.145664 |
| C53 | H60 | 1.109550 |
| C54 | O57 | 1.419820 |
| C54 | H55 | 1.099817 |
| C54 | H56 | 1.092265 |
| O57 | H62 | 0.967952 |
Solvation input
| CPCM Dielectric | -0.02793199Eh |
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 | -1629.65420016 | Eh |
| Nuclear Repulsion | 3636.65971728 | Eh |
| Electronic Energy | -5266.31391744 | Eh |
| One Electron Energy | -9499.35482172 | Eh |
| Two Electron Energy | 4233.04090428 | Eh |
| Potential Energy | -3194.31596041 | Eh |
| Kinetic Energy | 1564.66176025 | Eh |
| Virial Ratio | 2.04153769 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.63140 | 34.11618 | 1.48478 |
| y | -56.96255 | 59.16566 | 2.20311 |
| z | 37.87832 | -34.86681 | 3.01151 |
| μ [Debye] | 10.20761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.65420016 | Eh |
| Final Single Point Energy | -1629.65420016 | |
| CPCM Dielectric | -0.02793199 | Eh |
| Nuclear Repulsion | 3636.65971728 | Eh |
Report data
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