GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-06-c2-h2o 3e-cymephos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1273 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.985829 |
| Pd1 | O2 | 2.180758 |
| Pd1 | O7 | 2.195767 |
| Pd1 | P31 | 2.228162 |
| O2 | H3 | 0.974471 |
| O2 | B4 | 1.539362 |
| B4 | O6 | 1.446973 |
| B4 | O7 | 1.525751 |
| B4 | O5 | 1.443139 |
| O5 | H29 | 0.971753 |
| O6 | H30 | 0.973290 |
| O7 | H8 | 0.978186 |
| O9 | H10 | 0.977049 |
| O9 | H11 | 0.991904 |
| H12 | C14 | 1.101215 |
| H13 | C15 | 1.102034 |
| C14 | C15 | 1.388093 |
| C14 | C17 | 1.429115 |
| C15 | C18 | 1.425134 |
| H16 | C19 | 1.101741 |
| C17 | C20 | 1.394304 |
| C18 | C21 | 1.443119 |
| C18 | C19 | 1.425731 |
| C19 | C22 | 1.387487 |
| C20 | C21 | 1.427756 |
| C20 | H24 | 1.101322 |
| C21 | C25 | 1.427218 |
| C22 | C26 | 1.422046 |
| C22 | H23 | 1.100699 |
| C25 | H27 | 1.101645 |
| C25 | C26 | 1.387161 |
| C26 | H28 | 1.100839 |
| P31 | C66 | 1.853982 |
| P31 | C32 | 1.867288 |
| P31 | C49 | 1.861647 |
| C32 | C46 | 1.539692 |
| C32 | C33 | 1.537289 |
| C32 | H45 | 1.111555 |
| C33 | H44 | 1.110037 |
| C33 | H43 | 1.107466 |
| C33 | C34 | 1.536364 |
| C34 | H35 | 1.110468 |
| C34 | C37 | 1.534700 |
| C34 | H36 | 1.112775 |
| C37 | C40 | 1.534532 |
| C37 | H38 | 1.110291 |
| C37 | H39 | 1.113576 |
| C40 | H41 | 1.113243 |
| C40 | C46 | 1.535158 |
| C40 | H42 | 1.110086 |
| C46 | H47 | 1.111133 |
| C46 | H48 | 1.107800 |
| C49 | C50 | 1.543796 |
| C49 | C63 | 1.537781 |
| C49 | H62 | 1.114151 |
| C50 | H61 | 1.110211 |
| C50 | H60 | 1.110064 |
| C50 | C51 | 1.534091 |
| C51 | C54 | 1.535281 |
| C51 | H52 | 1.109709 |
| C51 | H53 | 1.113537 |
| C54 | H55 | 1.110259 |
| C54 | H56 | 1.113641 |
| C54 | C57 | 1.535379 |
| C57 | H58 | 1.113554 |
| C57 | H59 | 1.110405 |
| C57 | C63 | 1.537454 |
| C63 | H65 | 1.109217 |
| C63 | H64 | 1.111450 |
| C66 | C75 | 1.427331 |
| C66 | C67 | 1.412429 |
| C67 | H74 | 1.097364 |
| C67 | C68 | 1.400641 |
| C68 | H69 | 1.100119 |
| C68 | C70 | 1.400493 |
| C70 | H71 | 1.100384 |
| C70 | C72 | 1.400629 |
| C72 | H73 | 1.100651 |
| C72 | C75 | 1.411076 |
| C75 | C76 | 1.496620 |
| C76 | C77 | 1.421229 |
| C76 | C88 | 1.411775 |
| C77 | C82 | 1.411364 |
| C77 | C78 | 1.509577 |
| C78 | H79 | 1.107625 |
| C78 | H81 | 1.111124 |
| C78 | H80 | 1.105832 |
| C82 | C84 | 1.401642 |
| C82 | H83 | 1.101726 |
| C84 | H87 | 1.100658 |
| C84 | C85 | 1.404692 |
| C85 | C88 | 1.403641 |
| C85 | H86 | 1.102567 |
| C88 | H89 | 1.101621 |
Solvation input
| CPCM Dielectric | -0.01788882Eh |
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 | -2225.90515032 | Eh |
| Nuclear Repulsion | 6369.21743022 | Eh |
| Electronic Energy | -8595.12258053 | Eh |
| One Electron Energy | -15784.15852229 | Eh |
| Two Electron Energy | 7189.03594176 | Eh |
| Potential Energy | -4364.78635852 | Eh |
| Kinetic Energy | 2138.88120821 | Eh |
| Virial Ratio | 2.04068666 | |
| MP2 Energy | -2229.49265995 | Eh |
| Dispersion correction | -0.087460891 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.76602 | 21.55066 | -2.21535 |
| y | -115.18847 | 113.04507 | -2.14340 |
| z | -40.52733 | 38.66821 | -1.85911 |
| μ [Debye] | 9.14986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.90515032 | Eh |
| CPCM Dielectric | -0.01788882 | Eh |
| Nuclear Repulsion | 6369.21743022 | Eh |
| MP2 Energy | -2229.49265995 | Eh |
| Dispersion correction | -0.087460891 | Eh |
Report data
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