GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-orcasp 3e_pcy3_6ome15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5722 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.980626 |
| Pd1 | O4 | 2.197928 |
| Pd1 | C9 | 2.030356 |
| Pd1 | P27 | 2.374917 |
| O2 | H3 | 0.977829 |
| O4 | B7 | 1.410366 |
| O4 | H6 | 0.974769 |
| O5 | B7 | 1.351798 |
| O5 | H26 | 0.991390 |
| B7 | O8 | 1.372492 |
| O8 | H25 | 0.973650 |
| C9 | C11 | 1.435838 |
| C9 | C10 | 1.397347 |
| C10 | C14 | 1.429582 |
| C10 | H21 | 1.103397 |
| C11 | H19 | 1.101903 |
| C11 | C12 | 1.386322 |
| C12 | C13 | 1.429280 |
| C12 | H20 | 1.102186 |
| C13 | C18 | 1.418249 |
| C13 | C14 | 1.443788 |
| C14 | C15 | 1.422204 |
| C15 | C16 | 1.388743 |
| C15 | H23 | 1.101512 |
| C16 | H24 | 1.098268 |
| C16 | C17 | 1.426340 |
| C17 | C18 | 1.395595 |
| C17 | O79 | 1.365499 |
| C18 | H22 | 1.100154 |
| P27 | C45 | 1.859353 |
| P27 | C62 | 1.872271 |
| P27 | C28 | 1.878034 |
| C28 | C42 | 1.538040 |
| C28 | H41 | 1.119023 |
| C28 | C29 | 1.539636 |
| C29 | C30 | 1.533716 |
| C29 | H40 | 1.111162 |
| C29 | H39 | 1.109298 |
| C30 | H31 | 1.110210 |
| C30 | H32 | 1.112771 |
| C30 | C33 | 1.534144 |
| C33 | H35 | 1.113501 |
| C33 | H34 | 1.110172 |
| C33 | C36 | 1.534459 |
| C36 | C42 | 1.537178 |
| C36 | H38 | 1.110305 |
| C36 | H37 | 1.113746 |
| C42 | H44 | 1.109180 |
| C42 | H43 | 1.110887 |
| C45 | C58 | 1.535905 |
| C45 | C46 | 1.541007 |
| C45 | H61 | 1.114429 |
| C46 | H47 | 1.111525 |
| C46 | C49 | 1.534473 |
| C46 | H48 | 1.109210 |
| C49 | H57 | 1.112639 |
| C49 | H50 | 1.110377 |
| C49 | C51 | 1.534737 |
| C51 | C54 | 1.534630 |
| C51 | H52 | 1.114076 |
| C51 | H53 | 1.110424 |
| C54 | C58 | 1.537055 |
| C54 | H55 | 1.110630 |
| C54 | H56 | 1.113115 |
| C58 | H60 | 1.110358 |
| C58 | H59 | 1.112672 |
| C62 | C76 | 1.541783 |
| C62 | H75 | 1.113991 |
| C62 | C63 | 1.542729 |
| C63 | H65 | 1.114695 |
| C63 | H64 | 1.111257 |
| C63 | C66 | 1.534353 |
| C66 | H68 | 1.113718 |
| C66 | H67 | 1.110416 |
| C66 | C69 | 1.532376 |
| C69 | C71 | 1.532433 |
| C69 | H74 | 1.110263 |
| C69 | H70 | 1.113013 |
| C71 | H72 | 1.114168 |
| C71 | C76 | 1.534262 |
| C71 | H73 | 1.110160 |
| C76 | H78 | 1.109266 |
| C76 | H77 | 1.112641 |
| O79 | C80 | 1.412558 |
| C80 | H82 | 1.113883 |
| C80 | H83 | 1.106229 |
| C80 | H81 | 1.113852 |
Solvation input
| CPCM Dielectric | -0.01613473Eh |
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 | -1997.89085949 | Eh |
| Nuclear Repulsion | 4885.61941470 | Eh |
| Electronic Energy | -6883.51027418 | Eh |
| One Electron Energy | -12514.02755926 | Eh |
| Two Electron Energy | 5630.51728507 | Eh |
| Potential Energy | -3909.68637727 | Eh |
| Kinetic Energy | 1911.79551779 | Eh |
| Virial Ratio | 2.04503376 | |
| MP2 Energy | -2001.06779443 | Eh |
| Dispersion correction | -0.068539998 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.91003 | -40.74153 | 2.16850 |
| y | -35.04917 | 35.36580 | 0.31664 |
| z | -19.30911 | 18.10225 | -1.20686 |
| μ [Debye] | 6.35915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.89085949 | Eh |
| CPCM Dielectric | -0.01613473 | Eh |
| Nuclear Repulsion | 4885.6194147 | Eh |
| MP2 Energy | -2001.06779443 | Eh |
| Dispersion correction | -0.068539998 | Eh |
Report data
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