GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-17-ts-t2-t3 3m-tbudavephos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/912 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 1.992661 |
| Pd1 | O2 | 2.008019 |
| Pd1 | P31 | 2.448833 |
| O2 | H3 | 0.977744 |
| O4 | H6 | 0.985584 |
| O4 | H5 | 0.987763 |
| O7 | H8 | 0.997550 |
| O7 | B9 | 1.377484 |
| B9 | O11 | 1.374339 |
| B9 | O10 | 1.385346 |
| O10 | H29 | 0.974774 |
| O11 | H30 | 0.973591 |
| C12 | C14 | 1.428896 |
| C12 | C13 | 1.392019 |
| C13 | H24 | 1.101721 |
| C13 | C17 | 1.428765 |
| C14 | H22 | 1.100739 |
| C14 | C15 | 1.388289 |
| C15 | C16 | 1.426434 |
| C15 | H23 | 1.102490 |
| C16 | C21 | 1.426313 |
| C16 | C17 | 1.444076 |
| C17 | C18 | 1.426286 |
| C18 | C19 | 1.387035 |
| C18 | H27 | 1.100837 |
| C19 | H28 | 1.100759 |
| C19 | C20 | 1.421978 |
| C20 | H25 | 1.100641 |
| C20 | C21 | 1.387538 |
| C21 | H26 | 1.101675 |
| P31 | C32 | 1.932987 |
| P31 | C45 | 1.942746 |
| P31 | C58 | 1.865822 |
| C32 | C33 | 1.539680 |
| C32 | C37 | 1.539858 |
| C32 | C41 | 1.536960 |
| C33 | H36 | 1.108539 |
| C33 | H35 | 1.110831 |
| C33 | H34 | 1.106712 |
| C37 | H39 | 1.111109 |
| C37 | H40 | 1.106645 |
| C37 | H38 | 1.106378 |
| C41 | H42 | 1.106601 |
| C41 | H44 | 1.111444 |
| C41 | H43 | 1.104959 |
| C45 | C50 | 1.540605 |
| C45 | C46 | 1.545163 |
| C45 | C54 | 1.537498 |
| C46 | H49 | 1.111192 |
| C46 | H48 | 1.109517 |
| C46 | H47 | 1.106461 |
| C50 | H51 | 1.107173 |
| C50 | H52 | 1.108727 |
| C50 | H53 | 1.111325 |
| C54 | H57 | 1.106310 |
| C54 | H55 | 1.106397 |
| C54 | H56 | 1.111324 |
| C58 | C85 | 1.417252 |
| C58 | C59 | 1.427066 |
| C59 | C60 | 1.495024 |
| C59 | C79 | 1.418023 |
| C60 | C69 | 1.437669 |
| C60 | C61 | 1.406944 |
| C61 | C62 | 1.405274 |
| C61 | H68 | 1.096461 |
| C62 | H63 | 1.099846 |
| C62 | C64 | 1.404083 |
| C64 | H65 | 1.101103 |
| C64 | C66 | 1.397069 |
| C66 | C69 | 1.424298 |
| C66 | H67 | 1.097559 |
| C69 | N70 | 1.388816 |
| N70 | C75 | 1.447385 |
| N70 | C71 | 1.455746 |
| C71 | H72 | 1.102210 |
| C71 | H74 | 1.112917 |
| C71 | H73 | 1.112292 |
| C75 | H78 | 1.108026 |
| C75 | H77 | 1.108698 |
| C75 | H76 | 1.118198 |
| C79 | H80 | 1.099956 |
| C79 | C81 | 1.395845 |
| C81 | C83 | 1.402692 |
| C81 | H82 | 1.100713 |
| C83 | C85 | 1.397951 |
| C83 | H84 | 1.100419 |
| C85 | H86 | 1.095684 |
Solvation input
| CPCM Dielectric | -0.01598351Eh |
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 | -2165.81805615 | Eh |
| Nuclear Repulsion | 5957.46523350 | Eh |
| Electronic Energy | -8123.28328965 | Eh |
| One Electron Energy | -14882.94357297 | Eh |
| Two Electron Energy | 6759.66028333 | Eh |
| Potential Energy | -4245.00795648 | Eh |
| Kinetic Energy | 2079.18990033 | Eh |
| Virial Ratio | 2.04166438 | |
| MP2 Energy | -2169.29338118 | Eh |
| Dispersion correction | -0.083869255 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.42692 | -42.15019 | 1.27674 |
| y | 19.96909 | -19.99593 | -0.02683 |
| z | 6.79581 | -6.53721 | 0.25860 |
| μ [Debye] | 3.31181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.81805615 | Eh |
| CPCM Dielectric | -0.01598351 | Eh |
| Nuclear Repulsion | 5957.4652335 | Eh |
| MP2 Energy | -2169.29338118 | Eh |
| Dispersion correction | -0.083869255 | Eh |
Report data
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