GENERAL INFO
| Title: | TS1-5_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320175 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C29H48NP2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P3 | 2.372580 |
| Rh1 | P2 | 2.367641 |
| Rh1 | N5 | 2.160958 |
| Rh1 | C75 | 2.096355 |
| Rh1 | H77 | 1.548708 |
| P2 | C30 | 1.914400 |
| P2 | C17 | 1.905991 |
| P2 | C6 | 1.759645 |
| P3 | C43 | 1.901421 |
| P3 | C56 | 1.896700 |
| P3 | C14 | 1.843114 |
| C4 | C11 | 1.411422 |
| C4 | C9 | 1.368624 |
| C4 | H69 | 1.093763 |
| N5 | C8 | 1.396054 |
| N5 | C13 | 1.355945 |
| C6 | C8 | 1.389093 |
| C6 | H7 | 1.093043 |
| C8 | C9 | 1.435844 |
| C9 | H10 | 1.091957 |
| C11 | C13 | 1.386067 |
| C11 | H12 | 1.090852 |
| C13 | C14 | 1.496192 |
| C14 | H16 | 1.103259 |
| C14 | H15 | 1.101626 |
| C17 | C22 | 1.529211 |
| C17 | C18 | 1.526790 |
| C17 | C26 | 1.525182 |
| C18 | H20 | 1.102538 |
| C18 | H19 | 1.099802 |
| C18 | H21 | 1.097745 |
| C22 | H25 | 1.102345 |
| C22 | H24 | 1.102224 |
| C22 | H23 | 1.099513 |
| C26 | H28 | 1.102820 |
| C26 | H29 | 1.100633 |
| C26 | H27 | 1.099355 |
| C30 | C31 | 1.530659 |
| C30 | C35 | 1.529658 |
| C30 | C39 | 1.525391 |
| C31 | H33 | 1.102186 |
| C31 | H34 | 1.101002 |
| C31 | H32 | 1.098397 |
| C35 | H37 | 1.102798 |
| C35 | H36 | 1.098367 |
| C35 | H38 | 1.096987 |
| C39 | H41 | 1.102824 |
| C39 | H40 | 1.099892 |
| C39 | H42 | 1.098360 |
| C43 | C48 | 1.530298 |
| C43 | C44 | 1.529970 |
| C43 | C52 | 1.526546 |
| C44 | H46 | 1.102097 |
| C44 | H45 | 1.098227 |
| C44 | H47 | 1.097354 |
| C48 | H50 | 1.101734 |
| C48 | H51 | 1.101075 |
| C48 | H49 | 1.098985 |
| C52 | H54 | 1.101935 |
| C52 | H53 | 1.099323 |
| C52 | H55 | 1.097809 |
| C56 | C65 | 1.531754 |
| C56 | C61 | 1.527425 |
| C56 | C57 | 1.524202 |
| C57 | H59 | 1.102356 |
| C57 | H60 | 1.100209 |
| C57 | H58 | 1.099158 |
| C61 | H63 | 1.101982 |
| C61 | H62 | 1.098391 |
| C61 | H64 | 1.098228 |
| C65 | H68 | 1.103702 |
| C65 | H67 | 1.101649 |
| C65 | H66 | 1.100270 |
| C70 | C71 | 1.395768 |
| C70 | C72 | 1.392989 |
| C70 | H81 | 1.094010 |
| C71 | C75 | 1.410523 |
| C71 | H73 | 1.093521 |
| C72 | C76 | 1.395097 |
| C72 | H74 | 1.092652 |
| C75 | C79 | 1.410484 |
| C76 | C79 | 1.394961 |
| C76 | H78 | 1.094139 |
| C79 | H80 | 1.090093 |
Solvation input
| CPCM Dielectric | -0.01034676Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Rh | 1.9500 |
| P | 2.1200 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1981.88548129 | Eh |
| Nuclear Repulsion | 4707.57548109 | Eh |
| Electronic Energy | -6689.46096238 | Eh |
| One Electron Energy | -12123.69077719 | Eh |
| Two Electron Energy | 5434.22981482 | Eh |
| Potential Energy | -3888.08470212 | Eh |
| Kinetic Energy | 1906.19922083 | Eh |
| Virial Ratio | 2.03970533 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.82389 | -4.28331 | 1.54058 |
| y | 6.70813 | -6.29719 | 0.41093 |
| z | -8.77437 | 8.78649 | 0.01211 |
| μ [Debye] | 4.05286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1981.88548129 | Eh |
| Final Single Point Energy | -1981.88548129 | |
| CPCM Dielectric | -0.01034676 | Eh |
| Nuclear Repulsion | 4707.57548109 | Eh |
Report data
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