GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-02-ts-rxt-c1/3n-cymephos-02-ts-rxt-c1-orcasp 3n-cymephos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4204 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 1.993720 |
| Pd1 | O2 | 2.127467 |
| Pd1 | P28 | 2.239457 |
| O2 | H4 | 0.976356 |
| O2 | B5 | 1.547896 |
| O3 | H27 | 0.972310 |
| O3 | B5 | 1.441011 |
| B5 | C9 | 1.668162 |
| B5 | O6 | 1.459050 |
| O6 | H26 | 0.974450 |
| O7 | H8 | 0.981060 |
| C9 | C11 | 1.442823 |
| C9 | C10 | 1.401792 |
| C10 | H21 | 1.101701 |
| C10 | C14 | 1.429135 |
| C11 | H19 | 1.102577 |
| C11 | C12 | 1.381178 |
| C12 | C13 | 1.430270 |
| C12 | H20 | 1.101833 |
| C13 | C18 | 1.422612 |
| C13 | C14 | 1.442105 |
| C14 | C15 | 1.425541 |
| C15 | H24 | 1.100995 |
| C15 | C16 | 1.389375 |
| C16 | C17 | 1.419632 |
| C16 | H25 | 1.100707 |
| C17 | C18 | 1.390102 |
| C17 | H22 | 1.100579 |
| C18 | H23 | 1.101569 |
| P28 | C46 | 1.872904 |
| P28 | C63 | 1.855039 |
| P28 | C29 | 1.865273 |
| C29 | C30 | 1.538552 |
| C29 | H42 | 1.113434 |
| C29 | C43 | 1.539538 |
| C30 | H40 | 1.108805 |
| C30 | C31 | 1.533332 |
| C30 | H41 | 1.111130 |
| C31 | H32 | 1.110184 |
| C31 | C34 | 1.532488 |
| C31 | H33 | 1.113855 |
| C34 | H35 | 1.110324 |
| C34 | C37 | 1.533763 |
| C34 | H36 | 1.113049 |
| C37 | H38 | 1.114322 |
| C37 | C43 | 1.534386 |
| C37 | H39 | 1.110090 |
| C43 | H45 | 1.109528 |
| C43 | H44 | 1.109730 |
| C46 | C60 | 1.539094 |
| C46 | H59 | 1.111062 |
| C46 | C47 | 1.536960 |
| C47 | H57 | 1.109805 |
| C47 | C48 | 1.537002 |
| C47 | H58 | 1.111439 |
| C48 | H50 | 1.112766 |
| C48 | H49 | 1.110260 |
| C48 | C51 | 1.533465 |
| C51 | H52 | 1.110231 |
| C51 | C54 | 1.533099 |
| C51 | H53 | 1.113508 |
| C54 | H55 | 1.112515 |
| C54 | H56 | 1.109861 |
| C54 | C60 | 1.534958 |
| C60 | H61 | 1.113338 |
| C60 | H62 | 1.110594 |
| C63 | C64 | 1.416802 |
| C63 | C72 | 1.422782 |
| C64 | C65 | 1.399309 |
| C64 | H71 | 1.098238 |
| C65 | C67 | 1.401346 |
| C65 | H66 | 1.100305 |
| C67 | C69 | 1.398338 |
| C67 | H68 | 1.100503 |
| C69 | C72 | 1.414844 |
| C69 | H70 | 1.100777 |
| C72 | C73 | 1.496272 |
| C73 | C85 | 1.405553 |
| C73 | C74 | 1.424161 |
| C74 | C79 | 1.408443 |
| C74 | C75 | 1.509140 |
| C75 | H76 | 1.108288 |
| C75 | H78 | 1.107034 |
| C75 | H77 | 1.109228 |
| C79 | H80 | 1.101726 |
| C79 | C81 | 1.403831 |
| C81 | H84 | 1.100190 |
| C81 | C82 | 1.398901 |
| C82 | H83 | 1.100375 |
| C82 | C85 | 1.402975 |
| C85 | H86 | 1.097411 |
Solvation input
| CPCM Dielectric | -0.01833174Eh |
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 | -2149.57124456 | Eh |
| Nuclear Repulsion | 6151.12275344 | Eh |
| Electronic Energy | -8300.69399800 | Eh |
| One Electron Energy | -15243.76857839 | Eh |
| Two Electron Energy | 6943.07458038 | Eh |
| Potential Energy | -4212.38796194 | Eh |
| Kinetic Energy | 2062.81671738 | Eh |
| Virial Ratio | 2.04205634 | |
| MP2 Energy | -2153.03608988 | Eh |
| Dispersion correction | -0.086349171 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.05637 | 26.77953 | -0.27684 |
| y | -110.05709 | 106.97978 | -3.07731 |
| z | 33.51837 | -33.04093 | 0.47744 |
| μ [Debye] | 7.94669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.57124456 | Eh |
| CPCM Dielectric | -0.01833174 | Eh |
| Nuclear Repulsion | 6151.12275344 | Eh |
| MP2 Energy | -2153.03608988 | Eh |
| Dispersion correction | -0.086349171 | Eh |
Report data
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