GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-07-ts-c2-c3/3n-cymephos-07-ts-c2-c3-orcasp 3n-cymephos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4194 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.229022 |
| Pd1 | C17 | 1.978274 |
| Pd1 | O7 | 2.196413 |
| O2 | B4 | 1.497790 |
| O2 | H3 | 0.972705 |
| B4 | O7 | 1.535439 |
| B4 | O5 | 1.446633 |
| B4 | O6 | 1.466446 |
| O5 | H29 | 0.972249 |
| O6 | H30 | 0.973916 |
| O7 | H8 | 0.976904 |
| O9 | H10 | 0.977254 |
| O9 | H11 | 1.012067 |
| H12 | C14 | 1.101086 |
| H13 | C15 | 1.101843 |
| C14 | C15 | 1.387127 |
| C14 | C17 | 1.429270 |
| C15 | C18 | 1.425599 |
| H16 | C19 | 1.101704 |
| C17 | C20 | 1.392653 |
| C18 | C21 | 1.443261 |
| C18 | C19 | 1.425478 |
| C19 | C22 | 1.387672 |
| C20 | C21 | 1.428075 |
| C20 | H24 | 1.100871 |
| C21 | C25 | 1.427023 |
| C22 | H23 | 1.100662 |
| C22 | C26 | 1.421777 |
| C25 | C26 | 1.387330 |
| C25 | H27 | 1.101782 |
| C26 | H28 | 1.100841 |
| P31 | C49 | 1.869464 |
| P31 | C66 | 1.855895 |
| P31 | C32 | 1.870977 |
| C32 | C46 | 1.539953 |
| C32 | C33 | 1.537777 |
| C32 | H45 | 1.111094 |
| C33 | C34 | 1.536230 |
| C33 | H43 | 1.107143 |
| C33 | H44 | 1.109566 |
| C34 | C37 | 1.534699 |
| C34 | H36 | 1.112542 |
| C34 | H35 | 1.110557 |
| C37 | C40 | 1.534595 |
| C37 | H38 | 1.110263 |
| C37 | H39 | 1.113686 |
| C40 | H42 | 1.110062 |
| C40 | H41 | 1.113355 |
| C40 | C46 | 1.535666 |
| C46 | H47 | 1.111400 |
| C46 | H48 | 1.108440 |
| C49 | C50 | 1.541997 |
| C49 | C63 | 1.536879 |
| C49 | H62 | 1.113237 |
| C50 | H61 | 1.110028 |
| C50 | H60 | 1.110113 |
| C50 | C51 | 1.534722 |
| C51 | C54 | 1.535008 |
| C51 | H52 | 1.109995 |
| C51 | H53 | 1.113514 |
| C54 | H55 | 1.110168 |
| C54 | H56 | 1.113631 |
| C54 | C57 | 1.534711 |
| C57 | H58 | 1.113479 |
| C57 | H59 | 1.110324 |
| C57 | C63 | 1.537286 |
| C63 | H65 | 1.109226 |
| C63 | H64 | 1.111203 |
| C66 | C75 | 1.427489 |
| C66 | C67 | 1.413318 |
| C67 | H74 | 1.097388 |
| C67 | C68 | 1.400161 |
| C68 | H69 | 1.100119 |
| C68 | C70 | 1.400356 |
| C70 | H71 | 1.100387 |
| C70 | C72 | 1.400277 |
| C72 | H73 | 1.100644 |
| C72 | C75 | 1.411476 |
| C75 | C76 | 1.496008 |
| C76 | C77 | 1.421460 |
| C76 | C88 | 1.412204 |
| C77 | C82 | 1.411422 |
| C77 | C78 | 1.510047 |
| C78 | H80 | 1.106081 |
| C78 | H79 | 1.107881 |
| C78 | H81 | 1.111033 |
| C82 | C84 | 1.400477 |
| C82 | H83 | 1.101879 |
| C84 | C85 | 1.404756 |
| C84 | H87 | 1.100701 |
| C85 | H86 | 1.103040 |
| C85 | C88 | 1.403181 |
| C88 | H89 | 1.101480 |
Solvation input
| CPCM Dielectric | -0.01727545Eh |
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 | -2225.89444691 | Eh |
| Nuclear Repulsion | 6378.93727243 | Eh |
| Electronic Energy | -8604.83171933 | Eh |
| One Electron Energy | -15803.93868549 | Eh |
| Two Electron Energy | 7199.10696616 | Eh |
| Potential Energy | -4364.82721348 | Eh |
| Kinetic Energy | 2138.93276658 | Eh |
| Virial Ratio | 2.04065657 | |
| MP2 Energy | -2229.48431814 | Eh |
| Dispersion correction | -0.087934528 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.70240 | 35.28497 | -1.41743 |
| y | -111.90257 | 109.42832 | -2.47424 |
| z | -55.82892 | 54.37279 | -1.45613 |
| μ [Debye] | 8.13825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.89444691 | Eh |
| CPCM Dielectric | -0.01727545 | Eh |
| Nuclear Repulsion | 6378.93727243 | Eh |
| MP2 Energy | -2229.48431814 | Eh |
| Dispersion correction | -0.087934528 | Eh |
Report data
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