GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-16-t2-h2o 3l-tbumephos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/960 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.186108 |
| Pd1 | C12 | 2.028481 |
| Pd1 | O7 | 1.997639 |
| Pd1 | P31 | 2.508651 |
| O2 | B4 | 1.411790 |
| O2 | H3 | 0.988194 |
| B4 | O5 | 1.345038 |
| B4 | O6 | 1.378157 |
| O5 | H29 | 1.009581 |
| O6 | H30 | 0.973652 |
| O7 | H8 | 0.977573 |
| O9 | H11 | 0.999739 |
| O9 | H10 | 0.979914 |
| C12 | C14 | 1.434045 |
| C12 | C13 | 1.393077 |
| C13 | C17 | 1.426887 |
| C13 | H24 | 1.099773 |
| C14 | C15 | 1.390592 |
| C14 | H22 | 1.102704 |
| C15 | C16 | 1.424325 |
| C15 | H23 | 1.102396 |
| C16 | C21 | 1.425831 |
| C16 | C17 | 1.442186 |
| C17 | C18 | 1.426944 |
| C18 | H27 | 1.101841 |
| C18 | C19 | 1.386867 |
| C19 | C20 | 1.422352 |
| C19 | H28 | 1.100866 |
| C20 | H25 | 1.100623 |
| C20 | C21 | 1.387187 |
| C21 | H26 | 1.101603 |
| P31 | C45 | 1.936963 |
| P31 | C32 | 1.939158 |
| P31 | C58 | 1.863257 |
| C32 | C33 | 1.542209 |
| C32 | C37 | 1.545499 |
| C32 | C41 | 1.538599 |
| C33 | H34 | 1.106992 |
| C33 | H35 | 1.111243 |
| C33 | H36 | 1.106706 |
| C37 | H40 | 1.111155 |
| C37 | H38 | 1.107551 |
| C37 | H39 | 1.106206 |
| C41 | H44 | 1.105890 |
| C41 | H43 | 1.110997 |
| C41 | H42 | 1.106656 |
| C45 | C54 | 1.538096 |
| C45 | C50 | 1.537367 |
| C45 | C46 | 1.538730 |
| C46 | H48 | 1.101718 |
| C46 | H47 | 1.110814 |
| C46 | H49 | 1.107942 |
| C50 | H51 | 1.102136 |
| C50 | H53 | 1.111151 |
| C50 | H52 | 1.107226 |
| C54 | H55 | 1.106506 |
| C54 | H56 | 1.107353 |
| C54 | H57 | 1.110848 |
| C58 | C67 | 1.423210 |
| C58 | C59 | 1.414934 |
| C59 | H66 | 1.096313 |
| C59 | C60 | 1.399991 |
| C60 | C62 | 1.401234 |
| C60 | H61 | 1.100428 |
| C62 | C64 | 1.399090 |
| C62 | H63 | 1.100514 |
| C64 | H65 | 1.100685 |
| C64 | C67 | 1.414417 |
| C67 | C68 | 1.499505 |
| C68 | C80 | 1.411971 |
| C68 | C69 | 1.423136 |
| C69 | C74 | 1.412178 |
| C69 | C70 | 1.502145 |
| C70 | H72 | 1.106750 |
| C70 | H73 | 1.116633 |
| C70 | H71 | 1.107155 |
| C74 | C76 | 1.399901 |
| C74 | H75 | 1.100913 |
| C76 | C77 | 1.406081 |
| C76 | H79 | 1.100346 |
| C77 | H78 | 1.100277 |
| C77 | C80 | 1.405433 |
| C80 | H81 | 1.099313 |
Solvation input
| CPCM Dielectric | -0.01599390Eh |
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 | -2071.48130906 | Eh |
| Nuclear Repulsion | 5514.26052539 | Eh |
| Electronic Energy | -7585.74183444 | Eh |
| One Electron Energy | -13869.36077158 | Eh |
| Two Electron Energy | 6283.61893714 | Eh |
| Potential Energy | -4056.57621468 | Eh |
| Kinetic Energy | 1985.09490562 | Eh |
| Virial Ratio | 2.04351752 | |
| MP2 Energy | -2074.78056928 | Eh |
| Dispersion correction | -0.080158442 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.26088 | 37.73775 | -1.52314 |
| y | -16.06444 | 15.29437 | -0.77007 |
| z | -22.32202 | 21.51353 | -0.80849 |
| μ [Debye] | 4.80031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.48130906 | Eh |
| CPCM Dielectric | -0.0159939 | Eh |
| Nuclear Repulsion | 5514.26052539 | Eh |
| MP2 Energy | -2074.78056928 | Eh |
| Dispersion correction | -0.080158442 | Eh |
Report data
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