GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn18-t3-boh3/3e-pcy3-6cn18-t3-boh3-orcasp 3e_pcy3_6cn18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5790 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.021466 |
| Pd1 | O2 | 2.033733 |
| Pd1 | O4 | 2.208888 |
| Pd1 | P30 | 2.396205 |
| O2 | H3 | 0.978509 |
| O4 | H5 | 0.981510 |
| O4 | H6 | 1.004259 |
| O7 | H8 | 0.976667 |
| O7 | B9 | 1.418875 |
| B9 | O11 | 1.343237 |
| B9 | O10 | 1.384458 |
| O10 | H28 | 0.973724 |
| O11 | H29 | 1.023536 |
| C12 | C14 | 1.433335 |
| C12 | C13 | 1.397071 |
| C13 | C17 | 1.427039 |
| C13 | H24 | 1.102964 |
| C14 | H22 | 1.101727 |
| C14 | C15 | 1.387241 |
| C15 | H23 | 1.101881 |
| C15 | C16 | 1.426748 |
| C16 | C21 | 1.419709 |
| C16 | C17 | 1.442684 |
| C17 | C18 | 1.427276 |
| C18 | C19 | 1.382598 |
| C18 | H26 | 1.101270 |
| C19 | H27 | 1.099230 |
| C19 | C20 | 1.432764 |
| C20 | C82 | 1.433200 |
| C20 | C21 | 1.398733 |
| C21 | H25 | 1.100200 |
| P30 | C48 | 1.870109 |
| P30 | C65 | 1.890253 |
| P30 | C31 | 1.891515 |
| C31 | C32 | 1.538040 |
| C31 | C45 | 1.541413 |
| C31 | H44 | 1.114254 |
| C32 | H42 | 1.108715 |
| C32 | C33 | 1.537274 |
| C32 | H43 | 1.112263 |
| C33 | H35 | 1.113432 |
| C33 | H34 | 1.110347 |
| C33 | C36 | 1.533655 |
| C36 | C39 | 1.533555 |
| C36 | H37 | 1.110215 |
| C36 | H38 | 1.113332 |
| C39 | H40 | 1.113566 |
| C39 | H41 | 1.110577 |
| C39 | C45 | 1.534227 |
| C45 | H47 | 1.107433 |
| C45 | H46 | 1.110405 |
| C48 | C61 | 1.538431 |
| C48 | H64 | 1.113083 |
| C48 | C49 | 1.540608 |
| C49 | H51 | 1.106313 |
| C49 | C52 | 1.534315 |
| C49 | H50 | 1.113445 |
| C52 | C54 | 1.533442 |
| C52 | H60 | 1.112422 |
| C52 | H53 | 1.110229 |
| C54 | C57 | 1.533671 |
| C54 | H56 | 1.110339 |
| C54 | H55 | 1.113897 |
| C57 | H58 | 1.110543 |
| C57 | H59 | 1.113113 |
| C57 | C61 | 1.537580 |
| C61 | H63 | 1.108588 |
| C61 | H62 | 1.113751 |
| C65 | C79 | 1.546105 |
| C65 | C66 | 1.546935 |
| C65 | H78 | 1.111712 |
| C66 | H68 | 1.106924 |
| C66 | H67 | 1.113876 |
| C66 | C69 | 1.533492 |
| C69 | C72 | 1.531113 |
| C69 | H70 | 1.119179 |
| C69 | H71 | 1.110030 |
| C72 | H77 | 1.114236 |
| C72 | H73 | 1.110822 |
| C72 | C74 | 1.532552 |
| C74 | H75 | 1.110165 |
| C74 | H76 | 1.112593 |
| C74 | C79 | 1.533398 |
| C79 | H80 | 1.107616 |
| C79 | H81 | 1.114157 |
| C82 | N83 | 1.174619 |
Solvation input
| CPCM Dielectric | -0.01738872Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2051.91944564 | Eh |
| Nuclear Repulsion | 5176.63142872 | Eh |
| Electronic Energy | -7228.55087437 | Eh |
| One Electron Energy | -13166.85110741 | Eh |
| Two Electron Energy | 5938.30023305 | Eh |
| Potential Energy | -4017.57235820 | Eh |
| Kinetic Energy | 1965.65291255 | Eh |
| Virial Ratio | 2.04388696 | |
| MP2 Energy | -2055.18645208 | Eh |
| Dispersion correction | -0.072395527 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.50923 | -64.08255 | 4.42668 |
| y | -15.66039 | 15.87907 | 0.21868 |
| z | -2.60518 | 1.23142 | -1.37376 |
| μ [Debye] | 11.79420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.91944564 | Eh |
| CPCM Dielectric | -0.01738872 | Eh |
| Nuclear Repulsion | 5176.63142872 | Eh |
| MP2 Energy | -2055.18645208 | Eh |
| Dispersion correction | -0.072395527 | Eh |
Report data
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