GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-42-p1 9c-etjohnphos-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/537 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C42H46OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C4 | 2.035312 |
| Pd1 | O2 | 2.029524 |
| Pd1 | P47 | 2.282365 |
| Pd1 | P21 | 2.385443 |
| O2 | H3 | 0.976682 |
| C4 | C6 | 1.432613 |
| C4 | C5 | 1.393464 |
| C5 | H16 | 1.102980 |
| C5 | C9 | 1.429832 |
| C6 | C7 | 1.387311 |
| C6 | H14 | 1.102026 |
| C7 | H15 | 1.102389 |
| C7 | C8 | 1.426376 |
| C8 | C9 | 1.442968 |
| C8 | C13 | 1.425404 |
| C9 | C10 | 1.426435 |
| C10 | C11 | 1.387558 |
| C10 | H19 | 1.101836 |
| C11 | C12 | 1.421507 |
| C11 | H20 | 1.100941 |
| C12 | H17 | 1.100714 |
| C12 | C13 | 1.387705 |
| C13 | H18 | 1.101776 |
| P21 | C22 | 1.851873 |
| P21 | C43 | 1.863204 |
| P21 | C45 | 1.852115 |
| C22 | C23 | 1.428471 |
| C22 | C41 | 1.411904 |
| C23 | C24 | 1.412321 |
| C23 | C30 | 1.491253 |
| C24 | C26 | 1.400141 |
| C24 | H25 | 1.100475 |
| C26 | H27 | 1.100448 |
| C26 | C28 | 1.400104 |
| C28 | C41 | 1.401235 |
| C28 | H29 | 1.100021 |
| C30 | C39 | 1.410669 |
| C30 | C31 | 1.413622 |
| C31 | C33 | 1.401854 |
| C31 | H32 | 1.101026 |
| C33 | H34 | 1.100816 |
| C33 | C35 | 1.404962 |
| C35 | C37 | 1.402873 |
| C35 | H36 | 1.100602 |
| C37 | C39 | 1.400982 |
| C37 | H38 | 1.100043 |
| C39 | H40 | 1.101919 |
| C41 | H42 | 1.098288 |
| C43 | H84 | 1.108586 |
| C43 | H85 | 1.109982 |
| C43 | C44 | 1.530847 |
| C44 | H74 | 1.108362 |
| C44 | H73 | 1.108750 |
| C44 | H75 | 1.107612 |
| C45 | C46 | 1.525268 |
| C45 | H83 | 1.105003 |
| C45 | H82 | 1.108490 |
| C46 | H76 | 1.109677 |
| C46 | H77 | 1.109282 |
| C46 | H78 | 1.108802 |
| P47 | C69 | 1.865598 |
| P47 | C71 | 1.871827 |
| P47 | C48 | 1.859164 |
| C48 | C49 | 1.425852 |
| C48 | C67 | 1.412743 |
| C49 | C50 | 1.412742 |
| C49 | C56 | 1.488642 |
| C50 | H51 | 1.100385 |
| C50 | C52 | 1.399564 |
| C52 | H53 | 1.100504 |
| C52 | C54 | 1.401809 |
| C54 | H55 | 1.100462 |
| C54 | C67 | 1.402013 |
| C56 | C65 | 1.412175 |
| C56 | C57 | 1.409738 |
| C57 | C59 | 1.401049 |
| C57 | H58 | 1.096729 |
| C59 | C61 | 1.404155 |
| C59 | H60 | 1.100762 |
| C61 | C63 | 1.404471 |
| C61 | H62 | 1.100572 |
| C63 | H64 | 1.100688 |
| C63 | C65 | 1.402503 |
| C65 | H66 | 1.101037 |
| C67 | H68 | 1.098428 |
| C69 | C70 | 1.526918 |
| C69 | H89 | 1.108846 |
| C69 | H88 | 1.106203 |
| C70 | H92 | 1.109060 |
| C70 | H91 | 1.107726 |
| C70 | H90 | 1.108522 |
| C71 | H87 | 1.110206 |
| C71 | H86 | 1.109538 |
| C71 | C72 | 1.528153 |
| C72 | H79 | 1.109091 |
| C72 | H80 | 1.109319 |
| C72 | H81 | 1.108156 |
Solvation input
| CPCM Dielectric | -0.02206743Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2507.69493828 | Eh |
| Nuclear Repulsion | 6965.53582880 | Eh |
| Electronic Energy | -9473.23076708 | Eh |
| One Electron Energy | -17356.91444401 | Eh |
| Two Electron Energy | 7883.68367692 | Eh |
| Potential Energy | -4927.56046463 | Eh |
| Kinetic Energy | 2419.86552634 | Eh |
| Virial Ratio | 2.03629516 | |
| MP2 Energy | -2511.35867156 | Eh |
| Dispersion correction | -0.099361210 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.59042 | -59.87507 | 2.71535 |
| y | 44.97420 | -43.35577 | 1.61843 |
| z | 15.97293 | -17.31886 | -1.34593 |
| μ [Debye] | 8.73283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2507.69493828 | Eh |
| CPCM Dielectric | -0.02206743 | Eh |
| Nuclear Repulsion | 6965.5358288 | Eh |
| MP2 Energy | -2511.35867156 | Eh |
| Dispersion correction | -0.099361210 | Eh |
Report data
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