GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-orcasp 3h_ptbu3_6cn08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5662 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.959164 |
| Pd1 | O9 | 2.191159 |
| Pd1 | O7 | 2.189932 |
| Pd1 | P30 | 2.315739 |
| O2 | H3 | 0.972155 |
| O2 | B4 | 1.450923 |
| B4 | O6 | 1.513226 |
| B4 | O7 | 1.549773 |
| B4 | O5 | 1.431945 |
| O5 | H28 | 0.971179 |
| O6 | H29 | 0.974647 |
| O7 | H8 | 0.975011 |
| O9 | H10 | 0.978152 |
| O9 | H11 | 1.041212 |
| H12 | C14 | 1.100491 |
| H13 | C15 | 1.101639 |
| C14 | C15 | 1.385342 |
| C14 | C17 | 1.429929 |
| C15 | C18 | 1.427953 |
| H16 | C19 | 1.100188 |
| C17 | C20 | 1.394592 |
| C18 | C21 | 1.443624 |
| C18 | C19 | 1.419164 |
| C19 | C22 | 1.399009 |
| C20 | C21 | 1.426507 |
| C20 | H23 | 1.102241 |
| C21 | C24 | 1.427653 |
| C22 | C25 | 1.432522 |
| C22 | C70 | 1.433083 |
| C24 | C25 | 1.382675 |
| C24 | H26 | 1.101084 |
| C25 | H27 | 1.099199 |
| P30 | C57 | 1.954492 |
| P30 | C44 | 1.941506 |
| P30 | C31 | 1.953260 |
| C31 | C36 | 1.542220 |
| C31 | C40 | 1.543238 |
| C31 | C32 | 1.545569 |
| C32 | H33 | 1.100156 |
| C32 | H34 | 1.110567 |
| C32 | H35 | 1.101137 |
| C36 | H38 | 1.105946 |
| C36 | H37 | 1.110425 |
| C36 | H39 | 1.104154 |
| C40 | H43 | 1.110622 |
| C40 | H41 | 1.106310 |
| C40 | H42 | 1.102258 |
| C44 | C49 | 1.542965 |
| C44 | C45 | 1.540382 |
| C44 | C53 | 1.539672 |
| C45 | H47 | 1.105229 |
| C45 | H48 | 1.110526 |
| C45 | H46 | 1.108289 |
| C49 | H50 | 1.110660 |
| C49 | H52 | 1.109327 |
| C49 | H51 | 1.102675 |
| C53 | H54 | 1.103516 |
| C53 | H56 | 1.111048 |
| C53 | H55 | 1.104979 |
| C57 | C66 | 1.540318 |
| C57 | C58 | 1.544765 |
| C57 | C62 | 1.543015 |
| C58 | H61 | 1.108563 |
| C58 | H60 | 1.111105 |
| C58 | H59 | 1.104334 |
| C62 | H63 | 1.104796 |
| C62 | H65 | 1.110528 |
| C62 | H64 | 1.106069 |
| C66 | H68 | 1.106515 |
| C66 | H69 | 1.110620 |
| C66 | H67 | 1.104403 |
| C70 | N71 | 1.174962 |
Solvation input
| CPCM Dielectric | -0.01889213Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1820.37608731 | Eh |
| Nuclear Repulsion | 4152.57829385 | Eh |
| Electronic Energy | -5972.95438116 | Eh |
| One Electron Energy | -10811.27967661 | Eh |
| Two Electron Energy | 4838.32529545 | Eh |
| Potential Energy | -3555.52032418 | Eh |
| Kinetic Energy | 1735.14423686 | Eh |
| Virial Ratio | 2.04912090 | |
| MP2 Energy | -1823.21869753 | Eh |
| Dispersion correction | -0.064892136 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.94450 | -10.61979 | -3.67529 |
| y | 86.91525 | -85.08418 | 1.83106 |
| z | 34.15950 | -34.56960 | -0.41010 |
| μ [Debye] | 10.48895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.37608731 | Eh |
| CPCM Dielectric | -0.01889213 | Eh |
| Nuclear Repulsion | 4152.57829385 | Eh |
| MP2 Energy | -1823.21869753 | Eh |
| Dispersion correction | -0.064892136 | Eh |
Report data
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