GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-16-t2-h2o 2g-pcy3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1832 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.023068 |
| Pd1 | O2 | 2.185347 |
| Pd1 | O7 | 2.019605 |
| Pd1 | P31 | 2.395300 |
| O2 | B4 | 1.414776 |
| O2 | H3 | 0.974468 |
| B4 | O6 | 1.374684 |
| B4 | O5 | 1.348156 |
| O5 | H29 | 1.014344 |
| O6 | H30 | 0.973510 |
| O7 | H8 | 0.979998 |
| O9 | H10 | 0.974857 |
| O9 | H11 | 1.021036 |
| C12 | C14 | 1.430489 |
| C12 | C13 | 1.395328 |
| C13 | C17 | 1.429772 |
| C13 | H24 | 1.103882 |
| C14 | C15 | 1.388301 |
| C14 | H22 | 1.101321 |
| C15 | H23 | 1.102604 |
| C15 | C16 | 1.425728 |
| C16 | C21 | 1.425680 |
| C16 | C17 | 1.442958 |
| C17 | C18 | 1.426456 |
| C18 | H27 | 1.101735 |
| C18 | C19 | 1.387379 |
| C19 | C20 | 1.421673 |
| C19 | H28 | 1.100915 |
| C20 | H25 | 1.100702 |
| C20 | C21 | 1.387475 |
| C21 | H26 | 1.101741 |
| P31 | C32 | 1.872167 |
| P31 | C66 | 1.872949 |
| P31 | C49 | 1.864919 |
| C32 | C33 | 1.540679 |
| C32 | H45 | 1.115655 |
| C32 | C46 | 1.537143 |
| C33 | H43 | 1.111208 |
| C33 | C34 | 1.534558 |
| C33 | H44 | 1.110518 |
| C34 | H36 | 1.113998 |
| C34 | C37 | 1.534846 |
| C34 | H35 | 1.110305 |
| C37 | H39 | 1.113528 |
| C37 | C40 | 1.534471 |
| C37 | H38 | 1.110214 |
| C40 | C46 | 1.537078 |
| C40 | H42 | 1.110387 |
| C40 | H41 | 1.113487 |
| C46 | H47 | 1.111776 |
| C46 | H48 | 1.109570 |
| C49 | C62 | 1.536877 |
| C49 | C50 | 1.539850 |
| C49 | H65 | 1.115714 |
| C50 | H51 | 1.112281 |
| C50 | C53 | 1.534040 |
| C50 | H52 | 1.110197 |
| C53 | H61 | 1.112622 |
| C53 | H54 | 1.110465 |
| C53 | C55 | 1.534468 |
| C55 | H56 | 1.113928 |
| C55 | H57 | 1.110395 |
| C55 | C58 | 1.534578 |
| C58 | H59 | 1.110576 |
| C58 | C62 | 1.537466 |
| C58 | H60 | 1.113155 |
| C62 | H63 | 1.111834 |
| C62 | H64 | 1.109342 |
| C66 | C80 | 1.541970 |
| C66 | H79 | 1.114586 |
| C66 | C67 | 1.541194 |
| C67 | H68 | 1.110146 |
| C67 | H69 | 1.110835 |
| C67 | C70 | 1.535250 |
| C70 | H72 | 1.113857 |
| C70 | H71 | 1.110408 |
| C70 | C73 | 1.532582 |
| C73 | C75 | 1.532698 |
| C73 | H78 | 1.110388 |
| C73 | H74 | 1.112750 |
| C75 | H77 | 1.110183 |
| C75 | H76 | 1.114150 |
| C75 | C80 | 1.534700 |
| C80 | H82 | 1.109194 |
| C80 | H81 | 1.109678 |
Solvation input
| CPCM Dielectric | -0.01429412Eh |
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 | -1959.92205742 | Eh |
| Nuclear Repulsion | 4867.22774893 | Eh |
| Electronic Energy | -6827.14980635 | Eh |
| One Electron Energy | -12427.14857747 | Eh |
| Two Electron Energy | 5599.99877112 | Eh |
| Potential Energy | -3833.93361346 | Eh |
| Kinetic Energy | 1874.01155604 | Eh |
| Virial Ratio | 2.04584310 | |
| MP2 Energy | -1963.03852516 | Eh |
| Dispersion correction | -0.068878247 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -82.84120 | 81.05031 | -1.79089 |
| y | -25.55816 | 25.35300 | -0.20516 |
| z | -8.65670 | 9.71538 | 1.05867 |
| μ [Debye] | 5.31361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.92205742 | Eh |
| CPCM Dielectric | -0.01429412 | Eh |
| Nuclear Repulsion | 4867.22774893 | Eh |
| MP2 Energy | -1963.03852516 | Eh |
| Dispersion correction | -0.068878247 | Eh |
Report data
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