GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-orcasp 3h_ptbu3_6ome07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5590 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.956910 |
| Pd1 | O7 | 2.217117 |
| Pd1 | P30 | 2.287029 |
| O2 | H3 | 0.973861 |
| O2 | B4 | 1.488594 |
| B4 | O5 | 1.430505 |
| B4 | O6 | 1.481531 |
| B4 | O7 | 1.541488 |
| O5 | H28 | 0.971605 |
| O6 | H29 | 0.973595 |
| O7 | H8 | 0.974983 |
| O9 | H10 | 0.977151 |
| O9 | H11 | 1.008389 |
| H12 | C14 | 1.100153 |
| H13 | C15 | 1.101782 |
| C14 | C15 | 1.386908 |
| C14 | C17 | 1.430964 |
| C15 | C18 | 1.428947 |
| H16 | C19 | 1.100083 |
| C17 | C20 | 1.390586 |
| C18 | C19 | 1.418282 |
| C18 | C21 | 1.444169 |
| C19 | C22 | 1.395455 |
| C20 | C21 | 1.428983 |
| C20 | H23 | 1.101963 |
| C21 | C24 | 1.422599 |
| C22 | O70 | 1.365223 |
| C22 | C25 | 1.426319 |
| C24 | C25 | 1.388711 |
| C24 | H26 | 1.101521 |
| C25 | H27 | 1.098261 |
| P30 | C57 | 1.956510 |
| P30 | C44 | 1.947332 |
| P30 | C31 | 1.952120 |
| C31 | C36 | 1.542077 |
| C31 | C32 | 1.542584 |
| C31 | C40 | 1.542059 |
| C32 | H34 | 1.110859 |
| C32 | H35 | 1.101913 |
| C32 | H33 | 1.101126 |
| C36 | H38 | 1.105611 |
| C36 | H39 | 1.104529 |
| C36 | H37 | 1.110539 |
| C40 | H42 | 1.103222 |
| C40 | H41 | 1.106083 |
| C40 | H43 | 1.110908 |
| C44 | C53 | 1.539177 |
| C44 | C45 | 1.540480 |
| C44 | C49 | 1.542961 |
| C45 | H48 | 1.110555 |
| C45 | H47 | 1.105190 |
| C45 | H46 | 1.108712 |
| C49 | H52 | 1.108789 |
| C49 | H50 | 1.110792 |
| C49 | H51 | 1.102731 |
| C53 | H55 | 1.105592 |
| C53 | H56 | 1.111293 |
| C53 | H54 | 1.103759 |
| C57 | C66 | 1.539132 |
| C57 | C62 | 1.541835 |
| C57 | C58 | 1.544882 |
| C58 | H59 | 1.104328 |
| C58 | H60 | 1.110731 |
| C58 | H61 | 1.108692 |
| C62 | H64 | 1.106078 |
| C62 | H65 | 1.110917 |
| C62 | H63 | 1.106568 |
| C66 | H67 | 1.104973 |
| C66 | H68 | 1.106176 |
| C66 | H69 | 1.111030 |
| O70 | C71 | 1.412686 |
| C71 | H72 | 1.106147 |
| C71 | H73 | 1.113814 |
| C71 | H74 | 1.113906 |
Solvation input
| CPCM Dielectric | -0.01605857Eh |
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 | -1842.58949508 | Eh |
| Nuclear Repulsion | 4259.07076102 | Eh |
| Electronic Energy | -6101.66025610 | Eh |
| One Electron Energy | -11058.19587760 | Eh |
| Two Electron Energy | 4956.53562150 | Eh |
| Potential Energy | -3600.00162948 | Eh |
| Kinetic Energy | 1757.41213439 | Eh |
| Virial Ratio | 2.04846749 | |
| MP2 Energy | -1845.4720937 | Eh |
| Dispersion correction | -0.065755516 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.24840 | -44.85378 | -0.60538 |
| y | 80.49750 | -78.02879 | 2.46871 |
| z | 37.70429 | -36.73211 | 0.97218 |
| μ [Debye] | 6.91732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.58949508 | Eh |
| CPCM Dielectric | -0.01605857 | Eh |
| Nuclear Repulsion | 4259.07076102 | Eh |
| MP2 Energy | -1845.4720937 | Eh |
| Dispersion correction | -0.065755516 | Eh |
Report data
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