GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome13-t1/3e-pcy3-6ome13-t1-orcasp 3e_pcy3_6ome13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5726 |
| 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 | O4 | 2.100812 |
| Pd1 | C9 | 2.309009 |
| Pd1 | C10 | 2.379118 |
| Pd1 | O2 | 1.980214 |
| Pd1 | P27 | 2.276446 |
| O2 | H3 | 0.978963 |
| O4 | B7 | 1.586791 |
| O4 | H6 | 0.978093 |
| O5 | B7 | 1.452053 |
| O5 | H25 | 0.971940 |
| B7 | O8 | 1.443109 |
| B7 | C9 | 1.648218 |
| O8 | H26 | 0.973454 |
| C9 | C11 | 1.441076 |
| C9 | C10 | 1.418596 |
| C10 | H21 | 1.104247 |
| C10 | C14 | 1.438029 |
| C11 | H19 | 1.100486 |
| C11 | C12 | 1.380117 |
| C12 | C13 | 1.435278 |
| C12 | H20 | 1.102154 |
| C13 | C18 | 1.424121 |
| C13 | C14 | 1.437676 |
| C14 | C15 | 1.423615 |
| C15 | H23 | 1.101117 |
| C15 | C16 | 1.383943 |
| C16 | H24 | 1.099539 |
| C16 | C17 | 1.425926 |
| C17 | C18 | 1.396294 |
| C17 | O79 | 1.360606 |
| C18 | H22 | 1.098431 |
| P27 | C62 | 1.869590 |
| P27 | C28 | 1.858301 |
| P27 | C45 | 1.854328 |
| C28 | C42 | 1.538392 |
| C28 | H41 | 1.113610 |
| C28 | C29 | 1.540727 |
| C29 | C30 | 1.534778 |
| C29 | H39 | 1.110426 |
| C29 | H40 | 1.109826 |
| C30 | H32 | 1.113346 |
| C30 | C33 | 1.534734 |
| C30 | H31 | 1.110082 |
| C33 | C36 | 1.534150 |
| C33 | H34 | 1.110080 |
| C33 | H35 | 1.113583 |
| C36 | C42 | 1.536671 |
| C36 | H37 | 1.113177 |
| C36 | H38 | 1.110272 |
| C42 | H44 | 1.109967 |
| C42 | H43 | 1.111996 |
| C45 | H61 | 1.115061 |
| C45 | C46 | 1.539629 |
| C45 | C58 | 1.538242 |
| C46 | H48 | 1.108311 |
| C46 | H47 | 1.112908 |
| C46 | C49 | 1.533978 |
| C49 | H57 | 1.112251 |
| C49 | C51 | 1.533652 |
| C49 | H50 | 1.110285 |
| C51 | C54 | 1.534054 |
| C51 | H52 | 1.113982 |
| C51 | H53 | 1.110323 |
| C54 | H55 | 1.110484 |
| C54 | H56 | 1.112899 |
| C54 | C58 | 1.537518 |
| C58 | H60 | 1.109090 |
| C58 | H59 | 1.112086 |
| C62 | H75 | 1.114466 |
| C62 | C63 | 1.540835 |
| C62 | C76 | 1.544023 |
| C63 | C66 | 1.535206 |
| C63 | H64 | 1.109596 |
| C63 | H65 | 1.110088 |
| C66 | H68 | 1.114415 |
| C66 | H67 | 1.110441 |
| C66 | C69 | 1.532372 |
| C69 | H74 | 1.110273 |
| C69 | H70 | 1.112485 |
| C69 | C71 | 1.532825 |
| C71 | H72 | 1.114183 |
| C71 | C76 | 1.533548 |
| C71 | H73 | 1.110266 |
| C76 | H77 | 1.112012 |
| C76 | H78 | 1.109830 |
| O79 | C80 | 1.414525 |
| C80 | H83 | 1.113397 |
| C80 | H82 | 1.113433 |
| C80 | H81 | 1.105733 |
Solvation input
| CPCM Dielectric | -0.01458691Eh |
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 | -1997.87854389 | Eh |
| Nuclear Repulsion | 5115.36115409 | Eh |
| Electronic Energy | -7113.23969799 | Eh |
| One Electron Energy | -12974.03927662 | Eh |
| Two Electron Energy | 5860.79957863 | Eh |
| Potential Energy | -3909.67562967 | Eh |
| Kinetic Energy | 1911.79708578 | Eh |
| Virial Ratio | 2.04502646 | |
| MP2 Energy | -2001.06466276 | Eh |
| Dispersion correction | -0.071293027 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.94983 | -50.73721 | 1.21262 |
| y | 19.95169 | -20.03633 | -0.08464 |
| z | 64.99909 | -64.09864 | 0.90045 |
| μ [Debye] | 3.84512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.87854389 | Eh |
| CPCM Dielectric | -0.01458691 | Eh |
| Nuclear Repulsion | 5115.36115409 | Eh |
| MP2 Energy | -2001.06466276 | Eh |
| Dispersion correction | -0.071293027 | Eh |
Report data
This HTML file
