GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-05-c2/3t-tbujohnphos-05-c2-orcasp 3t-tbujohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3850 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.135154 |
| Pd1 | C9 | 1.981024 |
| Pd1 | O7 | 2.188872 |
| Pd1 | P28 | 2.281757 |
| O2 | B4 | 1.554546 |
| O2 | H3 | 0.977060 |
| B4 | O7 | 1.526209 |
| B4 | O5 | 1.432936 |
| B4 | O6 | 1.441902 |
| O5 | H27 | 0.971745 |
| O6 | H26 | 0.972209 |
| O7 | H8 | 0.980853 |
| C9 | C10 | 1.391966 |
| C9 | C11 | 1.432554 |
| C10 | C14 | 1.428052 |
| C10 | H21 | 1.100355 |
| C11 | H19 | 1.100340 |
| C11 | C12 | 1.388581 |
| C12 | C13 | 1.425090 |
| C12 | H20 | 1.102122 |
| C13 | C18 | 1.425329 |
| C13 | C14 | 1.442458 |
| C14 | C15 | 1.426660 |
| C15 | H24 | 1.101783 |
| C15 | C16 | 1.387233 |
| C16 | H25 | 1.100859 |
| C16 | C17 | 1.421732 |
| C17 | H22 | 1.100595 |
| C17 | C18 | 1.387485 |
| C18 | H23 | 1.101632 |
| P28 | C50 | 1.942949 |
| P28 | C29 | 1.869152 |
| P28 | C63 | 1.927913 |
| C29 | C48 | 1.416032 |
| C29 | C30 | 1.428041 |
| C30 | C31 | 1.417761 |
| C30 | C37 | 1.490491 |
| C31 | H32 | 1.100120 |
| C31 | C33 | 1.396799 |
| C33 | H34 | 1.100457 |
| C33 | C35 | 1.400862 |
| C35 | C48 | 1.398798 |
| C35 | H36 | 1.100280 |
| C37 | C46 | 1.416192 |
| C37 | C38 | 1.411418 |
| C38 | C40 | 1.404941 |
| C38 | H39 | 1.097014 |
| C40 | C42 | 1.400699 |
| C40 | H41 | 1.100069 |
| C42 | H43 | 1.099614 |
| C42 | C44 | 1.402929 |
| C44 | C46 | 1.403180 |
| C44 | H45 | 1.099209 |
| C46 | H47 | 1.101415 |
| C48 | H49 | 1.095280 |
| C50 | C55 | 1.537864 |
| C50 | C59 | 1.543752 |
| C50 | C51 | 1.540382 |
| C51 | H52 | 1.106871 |
| C51 | H54 | 1.108652 |
| C51 | H53 | 1.110860 |
| C55 | H56 | 1.106249 |
| C55 | H57 | 1.110734 |
| C55 | H58 | 1.106581 |
| C59 | H60 | 1.110899 |
| C59 | H62 | 1.107228 |
| C59 | H61 | 1.109590 |
| C63 | C64 | 1.538496 |
| C63 | C68 | 1.538749 |
| C63 | C72 | 1.538866 |
| C64 | H66 | 1.104091 |
| C64 | H67 | 1.110466 |
| C64 | H65 | 1.108927 |
| C68 | H70 | 1.110447 |
| C68 | H69 | 1.104707 |
| C68 | H71 | 1.107317 |
| C72 | H73 | 1.105991 |
| C72 | H75 | 1.110742 |
| C72 | H74 | 1.104311 |
Solvation input
| CPCM Dielectric | -0.01796005Eh |
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 | -1956.07770545 | Eh |
| Nuclear Repulsion | 5009.37631063 | Eh |
| Electronic Energy | -6965.45401608 | Eh |
| One Electron Energy | -12703.63909589 | Eh |
| Two Electron Energy | 5738.18507981 | Eh |
| Potential Energy | -3826.15175889 | Eh |
| Kinetic Energy | 1870.07405343 | Eh |
| Virial Ratio | 2.04598944 | |
| MP2 Energy | -1959.17404572 | Eh |
| Dispersion correction | -0.075739702 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.08138 | -10.77232 | 1.30906 |
| y | -69.77621 | 67.64217 | -2.13404 |
| z | 33.67048 | -32.94609 | 0.72439 |
| μ [Debye] | 6.62454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.07770545 | Eh |
| CPCM Dielectric | -0.01796005 | Eh |
| Nuclear Repulsion | 5009.37631063 | Eh |
| MP2 Energy | -1959.17404572 | Eh |
| Dispersion correction | -0.075739702 | Eh |
Report data
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