GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-06-c2-h2o 3a-iprjohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1533 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.982278 |
| Pd1 | O2 | 2.168039 |
| Pd1 | O7 | 2.206665 |
| Pd1 | P31 | 2.248986 |
| O2 | H3 | 0.975820 |
| O2 | B4 | 1.542001 |
| B4 | O7 | 1.524037 |
| B4 | O6 | 1.450252 |
| B4 | O5 | 1.437729 |
| O5 | H29 | 0.972103 |
| O6 | H30 | 0.973169 |
| O7 | H8 | 0.979552 |
| O9 | H10 | 0.976116 |
| O9 | H11 | 0.994045 |
| H12 | C14 | 1.099242 |
| H13 | C15 | 1.102114 |
| C14 | C17 | 1.431556 |
| C14 | C15 | 1.388520 |
| C15 | C18 | 1.425343 |
| H16 | C19 | 1.101584 |
| C17 | C20 | 1.392301 |
| C18 | C19 | 1.425316 |
| C18 | C21 | 1.442225 |
| C19 | C22 | 1.387585 |
| C20 | C21 | 1.428470 |
| C20 | H24 | 1.100469 |
| C21 | C25 | 1.426439 |
| C22 | C26 | 1.421623 |
| C22 | H23 | 1.100588 |
| C25 | H27 | 1.101897 |
| C25 | C26 | 1.387373 |
| C26 | H28 | 1.100842 |
| P31 | C53 | 1.879113 |
| P31 | C32 | 1.861405 |
| P31 | C63 | 1.885710 |
| C32 | C51 | 1.415773 |
| C32 | C33 | 1.424528 |
| C33 | C34 | 1.416119 |
| C33 | C40 | 1.489066 |
| C34 | C36 | 1.397882 |
| C34 | H35 | 1.100351 |
| C36 | C38 | 1.401636 |
| C36 | H37 | 1.100421 |
| C38 | H39 | 1.100303 |
| C38 | C51 | 1.399492 |
| C40 | C49 | 1.410187 |
| C40 | C41 | 1.415180 |
| C41 | H48 | 1.101361 |
| C41 | C42 | 1.403011 |
| C42 | H47 | 1.098980 |
| C42 | C43 | 1.403809 |
| C43 | H44 | 1.099841 |
| C43 | C45 | 1.401923 |
| C45 | H46 | 1.100782 |
| C45 | C49 | 1.405040 |
| C49 | H50 | 1.098040 |
| C51 | H52 | 1.098123 |
| C53 | H54 | 1.111585 |
| C53 | C59 | 1.533162 |
| C53 | C55 | 1.533246 |
| C55 | H57 | 1.109526 |
| C55 | H56 | 1.107996 |
| C55 | H58 | 1.108070 |
| C59 | H61 | 1.109956 |
| C59 | H60 | 1.108959 |
| C59 | H62 | 1.112397 |
| C63 | C65 | 1.531999 |
| C63 | C69 | 1.531860 |
| C63 | H64 | 1.110940 |
| C65 | H66 | 1.109686 |
| C65 | H67 | 1.109267 |
| C65 | H68 | 1.105955 |
| C69 | H71 | 1.109961 |
| C69 | H72 | 1.108151 |
| C69 | H70 | 1.107352 |
Solvation input
| CPCM Dielectric | -0.01819563Eh |
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 | -1954.01043206 | Eh |
| Nuclear Repulsion | 4808.41539435 | Eh |
| Electronic Energy | -6762.42582641 | Eh |
| One Electron Energy | -12302.24373799 | Eh |
| Two Electron Energy | 5539.81791158 | Eh |
| Potential Energy | -3822.18865778 | Eh |
| Kinetic Energy | 1868.17822572 | Eh |
| Virial Ratio | 2.04594434 | |
| MP2 Energy | -1957.05973144 | Eh |
| Dispersion correction | -0.071527102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.82657 | -2.53823 | -1.71165 |
| y | 67.34964 | -65.15358 | 2.19606 |
| z | 27.72901 | -26.04736 | 1.68165 |
| μ [Debye] | 8.26784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.01043206 | Eh |
| CPCM Dielectric | -0.01819563 | Eh |
| Nuclear Repulsion | 4808.41539435 | Eh |
| MP2 Energy | -1957.05973144 | Eh |
| Dispersion correction | -0.071527102 | Eh |
Report data
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