GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-orcasp 3e_pcy3_6ome01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5750 |
| 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 | O8 | 2.109648 |
| Pd1 | P27 | 2.220322 |
| Pd1 | O4 | 2.182455 |
| Pd1 | O2 | 1.986831 |
| O2 | H3 | 0.979182 |
| O4 | H6 | 0.976608 |
| O4 | B7 | 1.533113 |
| O5 | H25 | 0.970621 |
| O5 | B7 | 1.429941 |
| B7 | C9 | 1.609782 |
| B7 | O8 | 1.573789 |
| O8 | H26 | 0.978953 |
| C9 | C10 | 1.394736 |
| C9 | C11 | 1.429803 |
| C10 | C14 | 1.423681 |
| C10 | H21 | 1.102048 |
| C11 | H19 | 1.102492 |
| C11 | C12 | 1.387808 |
| C12 | C13 | 1.426203 |
| C12 | H20 | 1.102285 |
| C13 | C14 | 1.441166 |
| C13 | C18 | 1.427329 |
| C14 | C15 | 1.428870 |
| C15 | H23 | 1.101439 |
| C15 | C16 | 1.381336 |
| C16 | C17 | 1.428743 |
| C16 | H24 | 1.099654 |
| C17 | C18 | 1.393437 |
| C17 | O79 | 1.363403 |
| C18 | H22 | 1.098783 |
| P27 | C28 | 1.863615 |
| P27 | C45 | 1.851876 |
| P27 | C62 | 1.866156 |
| C28 | H41 | 1.114821 |
| C28 | C29 | 1.539633 |
| C28 | C42 | 1.538856 |
| C29 | H39 | 1.110420 |
| C29 | H40 | 1.111423 |
| C29 | C30 | 1.534646 |
| C30 | H32 | 1.113216 |
| C30 | C33 | 1.534409 |
| C30 | H31 | 1.110122 |
| C33 | H34 | 1.110061 |
| C33 | H35 | 1.113588 |
| C33 | C36 | 1.534069 |
| C36 | H37 | 1.113096 |
| C36 | H38 | 1.110223 |
| C36 | C42 | 1.537013 |
| C42 | H43 | 1.111487 |
| C42 | H44 | 1.108832 |
| C45 | C46 | 1.540385 |
| C45 | C58 | 1.537396 |
| C45 | H61 | 1.114218 |
| C46 | H48 | 1.108727 |
| C46 | H47 | 1.111435 |
| C46 | C49 | 1.534545 |
| C49 | H57 | 1.112455 |
| C49 | H50 | 1.110172 |
| C49 | C51 | 1.534579 |
| C51 | H52 | 1.113938 |
| C51 | H53 | 1.110232 |
| C51 | C54 | 1.534371 |
| C54 | H55 | 1.110422 |
| C54 | H56 | 1.112971 |
| C54 | C58 | 1.537027 |
| C58 | H59 | 1.112395 |
| C58 | H60 | 1.109845 |
| C62 | H75 | 1.114962 |
| C62 | C76 | 1.540997 |
| C62 | C63 | 1.542369 |
| C63 | C66 | 1.533761 |
| C63 | H65 | 1.111437 |
| C63 | H64 | 1.109406 |
| C66 | C69 | 1.531482 |
| C66 | H67 | 1.108968 |
| C66 | H68 | 1.114476 |
| C69 | H74 | 1.110146 |
| C69 | C71 | 1.532529 |
| C69 | H70 | 1.111568 |
| C71 | H72 | 1.114219 |
| C71 | H73 | 1.110278 |
| C71 | C76 | 1.535507 |
| C76 | H77 | 1.110855 |
| C76 | H78 | 1.109541 |
| O79 | C80 | 1.412860 |
| C80 | H82 | 1.105966 |
| C80 | H81 | 1.113985 |
| C80 | H83 | 1.113754 |
Solvation input
| CPCM Dielectric | -0.01514500Eh |
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 | -1997.88810366 | Eh |
| Nuclear Repulsion | 5099.09227076 | Eh |
| Electronic Energy | -7096.98037443 | Eh |
| One Electron Energy | -12941.12247516 | Eh |
| Two Electron Energy | 5844.14210073 | Eh |
| Potential Energy | -3909.68025641 | Eh |
| Kinetic Energy | 1911.79215275 | Eh |
| Virial Ratio | 2.04503416 | |
| MP2 Energy | -2001.06860857 | Eh |
| Dispersion correction | -0.071721600 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.85505 | 13.68309 | 1.82804 |
| y | -102.90748 | 101.27079 | -1.63669 |
| z | 110.80453 | -109.49243 | 1.31210 |
| μ [Debye] | 7.07246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.88810366 | Eh |
| CPCM Dielectric | -0.015145 | Eh |
| Nuclear Repulsion | 5099.09227076 | Eh |
| MP2 Energy | -2001.06860857 | Eh |
| Dispersion correction | -0.071721600 | Eh |
Report data
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