GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-18-t3-boh3/3t-tbujohnphos-18-t3-boh3-orcasp 3t-tbujohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3824 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.992459 |
| Pd1 | C12 | 2.028707 |
| Pd1 | O4 | 2.162244 |
| Pd1 | P31 | 2.495244 |
| O2 | H3 | 0.977113 |
| O4 | H5 | 0.980713 |
| O4 | H6 | 1.006020 |
| O7 | B9 | 1.359942 |
| O7 | H8 | 1.001900 |
| B9 | O10 | 1.400192 |
| B9 | O11 | 1.373465 |
| O10 | H29 | 0.973727 |
| O11 | H30 | 0.973592 |
| C12 | C13 | 1.392755 |
| C12 | C14 | 1.432888 |
| C13 | C17 | 1.427044 |
| C13 | H24 | 1.102363 |
| C14 | H22 | 1.101231 |
| C14 | C15 | 1.388731 |
| C15 | H23 | 1.102300 |
| C15 | C16 | 1.424546 |
| C16 | C21 | 1.425680 |
| C16 | C17 | 1.442595 |
| C17 | C18 | 1.427135 |
| C18 | H27 | 1.102283 |
| C18 | C19 | 1.387243 |
| C19 | C20 | 1.422119 |
| C19 | H28 | 1.100892 |
| C20 | C21 | 1.387461 |
| C20 | H25 | 1.100639 |
| C21 | H26 | 1.101653 |
| P31 | C32 | 1.861457 |
| P31 | C53 | 1.931639 |
| P31 | C66 | 1.935044 |
| C32 | C51 | 1.414043 |
| C32 | C33 | 1.423605 |
| C33 | C45 | 1.414257 |
| C33 | C34 | 1.493676 |
| C34 | C35 | 1.410647 |
| C34 | C43 | 1.413962 |
| C35 | H36 | 1.100200 |
| C35 | C37 | 1.404633 |
| C37 | C39 | 1.407075 |
| C37 | H38 | 1.100949 |
| C39 | H40 | 1.100933 |
| C39 | C41 | 1.404373 |
| C41 | H42 | 1.099670 |
| C41 | C43 | 1.404566 |
| C43 | H44 | 1.099810 |
| C45 | C47 | 1.399031 |
| C45 | H46 | 1.100625 |
| C47 | H48 | 1.100534 |
| C47 | C49 | 1.401412 |
| C49 | C51 | 1.400374 |
| C49 | H50 | 1.100471 |
| C51 | H52 | 1.096518 |
| C53 | C54 | 1.538252 |
| C53 | C58 | 1.537008 |
| C53 | C62 | 1.540159 |
| C54 | H56 | 1.110940 |
| C54 | H55 | 1.107787 |
| C54 | H57 | 1.106635 |
| C58 | H59 | 1.107348 |
| C58 | H61 | 1.111380 |
| C58 | H60 | 1.102903 |
| C62 | H65 | 1.107935 |
| C62 | H63 | 1.111322 |
| C62 | H64 | 1.103562 |
| C66 | C67 | 1.542731 |
| C66 | C75 | 1.545409 |
| C66 | C71 | 1.538429 |
| C67 | H69 | 1.111437 |
| C67 | H68 | 1.106506 |
| C67 | H70 | 1.107875 |
| C71 | H72 | 1.106243 |
| C71 | H73 | 1.111063 |
| C71 | H74 | 1.106958 |
| C75 | H76 | 1.107074 |
| C75 | H77 | 1.111294 |
| C75 | H78 | 1.106790 |
Solvation input
| CPCM Dielectric | -0.01656191Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2032.30527819 | Eh |
| Nuclear Repulsion | 5212.17594219 | Eh |
| Electronic Energy | -7244.48122038 | Eh |
| One Electron Energy | -13214.17933307 | Eh |
| Two Electron Energy | 5969.69811268 | Eh |
| Potential Energy | -3978.39209239 | Eh |
| Kinetic Energy | 1946.08681419 | Eh |
| Virial Ratio | 2.04430350 | |
| MP2 Energy | -2035.52120108 | Eh |
| Dispersion correction | -0.076174517 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.04462 | -33.09193 | 0.95270 |
| y | -3.71260 | 3.97321 | 0.26061 |
| z | 27.10647 | -25.28261 | 1.82386 |
| μ [Debye] | 5.27202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.30527819 | Eh |
| CPCM Dielectric | -0.01656191 | Eh |
| Nuclear Repulsion | 5212.17594219 | Eh |
| MP2 Energy | -2035.52120108 | Eh |
| Dispersion correction | -0.076174517 | Eh |
Report data
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