GENERAL INFO
| Title: | 2_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320195 |
| 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 | P2 | 2.300307 |
| Rh1 | P3 | 2.300307 |
| Rh1 | N5 | 2.159283 |
| Rh1 | C71 | 2.046805 |
| P2 | C17 | 1.903478 |
| P2 | C30 | 1.899397 |
| P2 | C6 | 1.858435 |
| P3 | C56 | 1.903473 |
| P3 | C43 | 1.899385 |
| P3 | C14 | 1.858435 |
| C4 | C11 | 1.391700 |
| C4 | C9 | 1.391700 |
| C4 | H69 | 1.091979 |
| N5 | C13 | 1.359117 |
| N5 | C8 | 1.359111 |
| C6 | C8 | 1.495987 |
| C6 | H70 | 1.104113 |
| C6 | H7 | 1.102807 |
| C8 | C9 | 1.394246 |
| C9 | H10 | 1.092071 |
| C11 | C13 | 1.394243 |
| C11 | H12 | 1.092071 |
| C13 | C14 | 1.495984 |
| C14 | H16 | 1.104116 |
| C14 | H15 | 1.102808 |
| C17 | C22 | 1.530140 |
| C17 | C18 | 1.527070 |
| C17 | C26 | 1.523327 |
| C18 | H20 | 1.102429 |
| C18 | H19 | 1.099287 |
| C18 | H21 | 1.098873 |
| C22 | H25 | 1.102193 |
| C22 | H24 | 1.102057 |
| C22 | H23 | 1.100453 |
| C26 | H28 | 1.102864 |
| C26 | H29 | 1.100855 |
| C26 | H27 | 1.098990 |
| C30 | C31 | 1.530201 |
| C30 | C35 | 1.527457 |
| C30 | C39 | 1.527107 |
| C31 | H33 | 1.102231 |
| C31 | H34 | 1.101289 |
| C31 | H32 | 1.097922 |
| C35 | H37 | 1.102642 |
| C35 | H36 | 1.100108 |
| C35 | H38 | 1.096363 |
| C39 | H41 | 1.102099 |
| C39 | H42 | 1.101182 |
| C39 | H40 | 1.099711 |
| C43 | C48 | 1.530199 |
| C43 | C44 | 1.527450 |
| C43 | C52 | 1.527097 |
| C44 | H46 | 1.102643 |
| C44 | H45 | 1.100108 |
| C44 | H47 | 1.096364 |
| C48 | H50 | 1.102231 |
| C48 | H51 | 1.101290 |
| C48 | H49 | 1.097923 |
| C52 | H54 | 1.102098 |
| C52 | H55 | 1.101174 |
| C52 | H53 | 1.099710 |
| C56 | C65 | 1.530139 |
| C56 | C61 | 1.527067 |
| C56 | C57 | 1.523327 |
| C57 | H59 | 1.102863 |
| C57 | H60 | 1.100854 |
| C57 | H58 | 1.098992 |
| C61 | H63 | 1.102428 |
| C61 | H62 | 1.099286 |
| C61 | H64 | 1.098872 |
| C65 | H68 | 1.102193 |
| C65 | H67 | 1.102056 |
| C65 | H66 | 1.100452 |
| C71 | C73 | 1.415318 |
| C71 | C72 | 1.415316 |
| C72 | C74 | 1.397073 |
| C72 | H77 | 1.095280 |
| C73 | C75 | 1.397073 |
| C73 | H78 | 1.095279 |
| C74 | C76 | 1.395538 |
| C74 | H79 | 1.095306 |
| C75 | C76 | 1.395539 |
| C75 | H80 | 1.095306 |
| C76 | H81 | 1.093389 |
Solvation input
| CPCM Dielectric | -0.01164464Eh |
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 | -1981.93264814 | Eh |
| Nuclear Repulsion | 4726.64830872 | Eh |
| Electronic Energy | -6708.58095685 | Eh |
| One Electron Energy | -12163.15821412 | Eh |
| Two Electron Energy | 5454.57725727 | Eh |
| Potential Energy | -3888.28569598 | Eh |
| Kinetic Energy | 1906.35304784 | Eh |
| Virial Ratio | 2.03964617 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00358 | -0.00625 | -0.00267 |
| y | 0.76169 | -4.22276 | -3.46107 |
| z | -0.00374 | 0.00568 | 0.00194 |
| μ [Debye] | 8.79736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1981.93264814 | Eh |
| Final Single Point Energy | -1981.93264814 | |
| CPCM Dielectric | -0.01164464 | Eh |
| Nuclear Repulsion | 4726.64830872 | Eh |
Report data
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