GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-08-c3-boh3 3d-cyjohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1360 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.176864 |
| Pd1 | P31 | 2.233390 |
| Pd1 | C17 | 1.986882 |
| Pd1 | O9 | 2.175419 |
| O2 | B4 | 1.519865 |
| O2 | H3 | 0.974667 |
| B4 | O7 | 1.529162 |
| B4 | O5 | 1.439808 |
| B4 | O6 | 1.450958 |
| O5 | H29 | 0.971363 |
| O6 | H30 | 0.971898 |
| O7 | H8 | 0.977430 |
| O9 | H11 | 0.975593 |
| O9 | H10 | 1.051109 |
| H12 | C14 | 1.102445 |
| H13 | C15 | 1.102210 |
| C14 | C17 | 1.433046 |
| C14 | C15 | 1.388788 |
| C15 | C18 | 1.425694 |
| H16 | C19 | 1.101702 |
| C17 | C20 | 1.393153 |
| C18 | C19 | 1.425474 |
| C18 | C21 | 1.442519 |
| C19 | C22 | 1.387704 |
| C20 | C21 | 1.427072 |
| C20 | H24 | 1.100681 |
| C21 | C25 | 1.426856 |
| C22 | H23 | 1.100676 |
| C22 | C26 | 1.421975 |
| C25 | C26 | 1.387300 |
| C25 | H27 | 1.101783 |
| C26 | H28 | 1.100942 |
| P31 | C53 | 1.862873 |
| P31 | C32 | 1.850585 |
| P31 | C70 | 1.862479 |
| C32 | C51 | 1.411410 |
| C32 | C33 | 1.425060 |
| C33 | C34 | 1.410032 |
| C33 | C40 | 1.497236 |
| C34 | H35 | 1.100628 |
| C34 | C36 | 1.401820 |
| C36 | C38 | 1.400828 |
| C36 | H37 | 1.100406 |
| C38 | C51 | 1.401590 |
| C38 | H39 | 1.100211 |
| C40 | C49 | 1.409215 |
| C40 | C41 | 1.413174 |
| C41 | C42 | 1.405299 |
| C41 | H48 | 1.099634 |
| C42 | H47 | 1.100032 |
| C42 | C43 | 1.405487 |
| C43 | C45 | 1.405163 |
| C43 | H44 | 1.100660 |
| C45 | H46 | 1.100466 |
| C45 | C49 | 1.404021 |
| C49 | H50 | 1.100296 |
| C51 | H52 | 1.097154 |
| C53 | H66 | 1.110549 |
| C53 | C67 | 1.539095 |
| C53 | C54 | 1.535666 |
| C54 | H64 | 1.109662 |
| C54 | H65 | 1.111030 |
| C54 | C55 | 1.537696 |
| C55 | H56 | 1.110585 |
| C55 | C58 | 1.535348 |
| C55 | H57 | 1.113476 |
| C58 | H60 | 1.113999 |
| C58 | H59 | 1.110487 |
| C58 | C61 | 1.534236 |
| C61 | C67 | 1.533904 |
| C61 | H62 | 1.111549 |
| C61 | H63 | 1.109914 |
| C67 | H68 | 1.112335 |
| C67 | H69 | 1.107625 |
| C70 | H83 | 1.114768 |
| C70 | C84 | 1.540233 |
| C70 | C71 | 1.542804 |
| C71 | C72 | 1.533325 |
| C71 | H82 | 1.109424 |
| C71 | H81 | 1.106680 |
| C72 | C75 | 1.535050 |
| C72 | H73 | 1.110149 |
| C72 | H74 | 1.113355 |
| C75 | H77 | 1.113446 |
| C75 | C78 | 1.534771 |
| C75 | H76 | 1.110238 |
| C78 | H80 | 1.110347 |
| C78 | H79 | 1.113583 |
| C78 | C84 | 1.537358 |
| C84 | H86 | 1.108447 |
| C84 | H85 | 1.111234 |
Solvation input
| CPCM Dielectric | -0.01746395Eh |
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 | -2186.72795585 | Eh |
| Nuclear Repulsion | 6165.11232365 | Eh |
| Electronic Energy | -8351.84027950 | Eh |
| One Electron Energy | -15325.33678671 | Eh |
| Two Electron Energy | 6973.49650721 | Eh |
| Potential Energy | -4286.62069531 | Eh |
| Kinetic Energy | 2099.89273946 | Eh |
| Virial Ratio | 2.04135222 | |
| MP2 Energy | -2190.23254304 | Eh |
| Dispersion correction | -0.085205845 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.36355 | 4.48688 | 0.12333 |
| y | 113.15506 | -111.17721 | 1.97784 |
| z | 28.93634 | -29.26456 | -0.32822 |
| μ [Debye] | 5.10567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.72795585 | Eh |
| CPCM Dielectric | -0.01746395 | Eh |
| Nuclear Repulsion | 6165.11232365 | Eh |
| MP2 Energy | -2190.23254304 | Eh |
| Dispersion correction | -0.085205845 | Eh |
Report data
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