GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1 9d-mejohnphos-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/479 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.043713 |
| Pd1 | P23 | 2.371471 |
| Pd1 | C6 | 2.023125 |
| O2 | H3 | 0.977861 |
| O4 | H5 | 0.985802 |
| O4 | H83 | 0.977812 |
| C6 | C8 | 1.430919 |
| C6 | C7 | 1.395231 |
| C7 | H18 | 1.101774 |
| C7 | C11 | 1.427289 |
| C8 | C9 | 1.389536 |
| C8 | H16 | 1.103797 |
| C9 | H17 | 1.102685 |
| C9 | C10 | 1.425450 |
| C10 | C11 | 1.443244 |
| C10 | C15 | 1.425601 |
| C11 | C12 | 1.427051 |
| C12 | H21 | 1.101749 |
| C12 | C13 | 1.387213 |
| C13 | H22 | 1.100927 |
| C13 | C14 | 1.422175 |
| C14 | H19 | 1.100698 |
| C14 | C15 | 1.387596 |
| C15 | H20 | 1.101835 |
| P23 | C46 | 1.841773 |
| P23 | C24 | 1.866216 |
| P23 | C45 | 1.847221 |
| C24 | C43 | 1.412773 |
| C24 | C25 | 1.423195 |
| C25 | C26 | 1.417059 |
| C25 | C32 | 1.488302 |
| C26 | H27 | 1.100425 |
| C26 | C28 | 1.397858 |
| C28 | H29 | 1.100547 |
| C28 | C30 | 1.402649 |
| C30 | H31 | 1.100486 |
| C30 | C43 | 1.399440 |
| C32 | C33 | 1.415724 |
| C32 | C41 | 1.417589 |
| C33 | H34 | 1.099007 |
| C33 | C35 | 1.405832 |
| C35 | C37 | 1.401376 |
| C35 | H36 | 1.099624 |
| C37 | H38 | 1.100261 |
| C37 | C39 | 1.406274 |
| C39 | H40 | 1.100675 |
| C39 | C41 | 1.405249 |
| C41 | H42 | 1.101363 |
| C43 | H44 | 1.101005 |
| C45 | H82 | 1.107034 |
| C45 | H80 | 1.107143 |
| C45 | H81 | 1.107335 |
| C46 | H78 | 1.107018 |
| C46 | H79 | 1.106233 |
| C46 | H77 | 1.107128 |
| P47 | C48 | 1.850547 |
| P47 | C69 | 1.856620 |
| P47 | C70 | 1.857514 |
| C48 | C67 | 1.413541 |
| C48 | C49 | 1.429836 |
| C49 | C56 | 1.490969 |
| C49 | C50 | 1.412002 |
| C50 | H51 | 1.100921 |
| C50 | C52 | 1.401290 |
| C52 | C54 | 1.401828 |
| C52 | H53 | 1.100419 |
| C54 | C67 | 1.401719 |
| C54 | H55 | 1.100837 |
| C56 | C65 | 1.410985 |
| C56 | C57 | 1.413209 |
| C57 | C59 | 1.403138 |
| C57 | H58 | 1.101034 |
| C59 | H60 | 1.101001 |
| C59 | C61 | 1.405329 |
| C61 | H62 | 1.100962 |
| C61 | C63 | 1.404060 |
| C63 | H64 | 1.101187 |
| C63 | C65 | 1.401579 |
| C65 | H66 | 1.099771 |
| C67 | H68 | 1.099233 |
| C69 | H73 | 1.109417 |
| C69 | H71 | 1.109355 |
| C69 | H72 | 1.106238 |
| C70 | H74 | 1.107132 |
| C70 | H76 | 1.108288 |
| C70 | H75 | 1.104906 |
Solvation input
| CPCM Dielectric | -0.01955522Eh |
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 | -2427.20462985 | Eh |
| Nuclear Repulsion | 6119.51396718 | Eh |
| Electronic Energy | -8546.71859703 | Eh |
| One Electron Energy | -15563.33159806 | Eh |
| Two Electron Energy | 7016.61300103 | Eh |
| Potential Energy | -4767.26358112 | Eh |
| Kinetic Energy | 2340.05895127 | Eh |
| Virial Ratio | 2.03724080 | |
| MP2 Energy | -2430.65048417 | Eh |
| Dispersion correction | -0.087538040 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.86551 | -42.35343 | -1.48792 |
| y | 26.31483 | -26.60262 | -0.28779 |
| z | -33.89744 | 31.74914 | -2.14830 |
| μ [Debye] | 6.68252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2427.20462985 | Eh |
| CPCM Dielectric | -0.01955522 | Eh |
| Nuclear Repulsion | 6119.51396718 | Eh |
| MP2 Energy | -2430.65048417 | Eh |
| Dispersion correction | -0.087538040 | Eh |
Report data
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