GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-08-c3-boh3/3k-phjohnphos-08-c3-boh3-orcasp 3k-phjohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4408 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.977603 |
| Pd1 | P31 | 2.244151 |
| Pd1 | O7 | 2.196002 |
| Pd1 | O9 | 2.168366 |
| O2 | H3 | 0.972374 |
| O2 | B4 | 1.486990 |
| B4 | O7 | 1.515981 |
| B4 | O5 | 1.436133 |
| B4 | O6 | 1.502043 |
| O5 | H29 | 0.972194 |
| O6 | H30 | 0.972769 |
| O7 | H8 | 0.978555 |
| O9 | H11 | 1.011533 |
| O9 | H10 | 1.013120 |
| H12 | C14 | 1.101434 |
| H13 | C15 | 1.102107 |
| C14 | C17 | 1.428863 |
| C14 | C15 | 1.388313 |
| C15 | C18 | 1.426377 |
| H16 | C19 | 1.101721 |
| C17 | C20 | 1.389246 |
| C18 | C21 | 1.442927 |
| C18 | C19 | 1.425677 |
| C19 | C22 | 1.387800 |
| C20 | C21 | 1.426654 |
| C20 | H24 | 1.100434 |
| C21 | C25 | 1.426167 |
| C22 | H23 | 1.100697 |
| C22 | C26 | 1.421815 |
| C25 | H27 | 1.101577 |
| C25 | C26 | 1.387353 |
| C26 | H28 | 1.100907 |
| P31 | C64 | 1.839864 |
| P31 | C32 | 1.856339 |
| P31 | C53 | 1.841948 |
| C32 | C33 | 1.425225 |
| C32 | C51 | 1.411446 |
| C33 | C34 | 1.415423 |
| C33 | C40 | 1.487348 |
| C34 | H35 | 1.100262 |
| C34 | C36 | 1.398366 |
| C36 | H37 | 1.100479 |
| C36 | C38 | 1.402416 |
| C38 | H39 | 1.100250 |
| C38 | C51 | 1.399736 |
| C40 | C49 | 1.412677 |
| C40 | C41 | 1.415889 |
| C41 | H48 | 1.101324 |
| C41 | C42 | 1.401947 |
| C42 | C43 | 1.402899 |
| C42 | H47 | 1.099479 |
| C43 | H44 | 1.100052 |
| C43 | C45 | 1.402162 |
| C45 | H46 | 1.100171 |
| C45 | C49 | 1.404051 |
| C49 | H50 | 1.099628 |
| C51 | H52 | 1.099385 |
| C53 | C54 | 1.412353 |
| C53 | C62 | 1.410253 |
| C54 | C56 | 1.402426 |
| C54 | H55 | 1.102642 |
| C56 | C58 | 1.404511 |
| C56 | H57 | 1.100597 |
| C58 | H59 | 1.100776 |
| C58 | C60 | 1.403681 |
| C60 | H61 | 1.100692 |
| C60 | C62 | 1.403576 |
| C62 | H63 | 1.100401 |
| C64 | C73 | 1.409864 |
| C64 | C65 | 1.412841 |
| C65 | C67 | 1.400438 |
| C65 | H66 | 1.099570 |
| C67 | C69 | 1.404694 |
| C67 | H68 | 1.100178 |
| C69 | C71 | 1.402521 |
| C69 | H70 | 1.100515 |
| C71 | H72 | 1.100560 |
| C71 | C73 | 1.404576 |
| C73 | H74 | 1.100151 |
Solvation input
| CPCM Dielectric | -0.02048464Eh |
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 | -2179.60704803 | Eh |
| Nuclear Repulsion | 5752.11221857 | Eh |
| Electronic Energy | -7931.71926659 | Eh |
| One Electron Energy | -14491.55432109 | Eh |
| Two Electron Energy | 6559.83505449 | Eh |
| Potential Energy | -4272.42450948 | Eh |
| Kinetic Energy | 2092.81746145 | Eh |
| Virial Ratio | 2.04147021 | |
| MP2 Energy | -2183.01396537 | Eh |
| Dispersion correction | -0.079602693 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.91886 | -33.03337 | -0.11450 |
| y | 78.15515 | -75.75879 | 2.39636 |
| z | 30.42243 | -29.81003 | 0.61240 |
| μ [Debye] | 6.29354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.60704803 | Eh |
| CPCM Dielectric | -0.02048464 | Eh |
| Nuclear Repulsion | 5752.11221857 | Eh |
| MP2 Energy | -2183.01396537 | Eh |
| Dispersion correction | -0.079602693 | Eh |
Report data
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