GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-25-ts-t5-t6 3e-cymephos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1241 |
| 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 | C10 | 2.173313 |
| Pd1 | O2 | 2.104181 |
| Pd1 | O27 | 1.994195 |
| Pd1 | P31 | 2.328629 |
| O2 | H3 | 0.981496 |
| O2 | B4 | 1.524143 |
| B4 | O7 | 1.564912 |
| B4 | O6 | 1.430612 |
| B4 | O5 | 1.432713 |
| O5 | H30 | 0.972288 |
| O6 | H29 | 0.971661 |
| O7 | H8 | 1.247193 |
| O7 | H9 | 0.977017 |
| H8 | C10 | 1.417604 |
| C10 | C12 | 1.439393 |
| C10 | C11 | 1.399913 |
| C11 | C15 | 1.425187 |
| C11 | H22 | 1.100727 |
| C12 | H20 | 1.101599 |
| C12 | C13 | 1.385600 |
| C13 | H21 | 1.102056 |
| C13 | C14 | 1.428777 |
| C14 | C15 | 1.443337 |
| C14 | C19 | 1.424300 |
| C15 | C16 | 1.426561 |
| C16 | C17 | 1.387332 |
| C16 | H25 | 1.101201 |
| C17 | C18 | 1.421384 |
| C17 | H26 | 1.100616 |
| C18 | H23 | 1.100720 |
| C18 | C19 | 1.388491 |
| C19 | H24 | 1.101460 |
| O27 | H28 | 0.978229 |
| P31 | C49 | 1.881998 |
| P31 | C66 | 1.853234 |
| P31 | C32 | 1.888071 |
| C32 | H45 | 1.116076 |
| C32 | C33 | 1.539380 |
| C32 | C46 | 1.541335 |
| C33 | H43 | 1.107003 |
| C33 | C34 | 1.536493 |
| C33 | H44 | 1.109097 |
| C34 | H36 | 1.113835 |
| C34 | C37 | 1.532818 |
| C34 | H35 | 1.111053 |
| C37 | H39 | 1.112101 |
| C37 | C40 | 1.532245 |
| C37 | H38 | 1.110230 |
| C40 | H41 | 1.114202 |
| C40 | H42 | 1.110307 |
| C40 | C46 | 1.534661 |
| C46 | H48 | 1.108424 |
| C46 | H47 | 1.108720 |
| C49 | C50 | 1.543557 |
| C49 | H62 | 1.116412 |
| C49 | C63 | 1.543510 |
| C50 | H61 | 1.109422 |
| C50 | C51 | 1.534473 |
| C50 | H60 | 1.107809 |
| C51 | H53 | 1.114719 |
| C51 | H52 | 1.110487 |
| C51 | C54 | 1.532889 |
| C54 | H56 | 1.112448 |
| C54 | H55 | 1.110627 |
| C54 | C57 | 1.532511 |
| C57 | C63 | 1.535049 |
| C57 | H59 | 1.110464 |
| C57 | H58 | 1.114418 |
| C63 | H65 | 1.107554 |
| C63 | H64 | 1.110030 |
| C66 | C67 | 1.414487 |
| C66 | C75 | 1.416761 |
| C67 | H74 | 1.100415 |
| C67 | C68 | 1.399146 |
| C68 | C70 | 1.403086 |
| C68 | H69 | 1.100447 |
| C70 | H71 | 1.100556 |
| C70 | C72 | 1.399322 |
| C72 | C75 | 1.414280 |
| C72 | H73 | 1.100590 |
| C75 | C76 | 1.497172 |
| C76 | C88 | 1.411277 |
| C76 | C77 | 1.420832 |
| C77 | C78 | 1.502838 |
| C77 | C82 | 1.410546 |
| C78 | H81 | 1.107462 |
| C78 | H79 | 1.116948 |
| C78 | H80 | 1.107108 |
| C82 | C84 | 1.400706 |
| C82 | H83 | 1.101297 |
| C84 | H87 | 1.100427 |
| C84 | C85 | 1.403703 |
| C85 | C88 | 1.403860 |
| C85 | H86 | 1.099920 |
| C88 | H89 | 1.100375 |
Solvation input
| CPCM Dielectric | -0.01524394Eh |
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 | -2225.82919249 | Eh |
| Nuclear Repulsion | 6341.44122895 | Eh |
| Electronic Energy | -8567.27042145 | Eh |
| One Electron Energy | -15730.00657803 | Eh |
| Two Electron Energy | 7162.73615658 | Eh |
| Potential Energy | -4364.59582975 | Eh |
| Kinetic Energy | 2138.76663726 | Eh |
| Virial Ratio | 2.04070690 | |
| MP2 Energy | -2229.41550026 | Eh |
| Dispersion correction | -0.085308697 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.93654 | -44.12549 | 0.81105 |
| y | 31.81845 | -31.14814 | 0.67031 |
| z | -8.11624 | 8.09190 | -0.02435 |
| μ [Debye] | 2.67519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.82919249 | Eh |
| CPCM Dielectric | -0.01524394 | Eh |
| Nuclear Repulsion | 6341.44122895 | Eh |
| MP2 Energy | -2229.41550026 | Eh |
| Dispersion correction | -0.085308697 | Eh |
Report data
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