GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-66-t4ob 3n-tbuxphos-66-t4ob-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/849 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.995331 |
| Pd1 | P13 | 2.272496 |
| Pd1 | O8 | 2.157767 |
| Pd1 | O4 | 2.114696 |
| O2 | H3 | 0.979902 |
| O4 | B7 | 1.555742 |
| O4 | H6 | 0.985748 |
| O5 | B7 | 1.422124 |
| O5 | H11 | 0.971159 |
| B7 | O8 | 1.560344 |
| B7 | O9 | 1.432940 |
| O8 | H12 | 0.979239 |
| O9 | H10 | 0.972570 |
| P13 | C27 | 1.936930 |
| P13 | C14 | 1.929383 |
| P13 | C40 | 1.865285 |
| C14 | C19 | 1.540935 |
| C14 | C23 | 1.540070 |
| C14 | C15 | 1.539701 |
| C15 | H17 | 1.110829 |
| C15 | H16 | 1.103789 |
| C15 | H18 | 1.105850 |
| C19 | H20 | 1.110798 |
| C19 | H22 | 1.107921 |
| C19 | H21 | 1.107718 |
| C23 | H25 | 1.104833 |
| C23 | H26 | 1.111023 |
| C23 | H24 | 1.108802 |
| C27 | C32 | 1.544484 |
| C27 | C36 | 1.537505 |
| C27 | C28 | 1.537893 |
| C28 | H31 | 1.107505 |
| C28 | H29 | 1.104657 |
| C28 | H30 | 1.110601 |
| C32 | H35 | 1.111184 |
| C32 | H34 | 1.106684 |
| C32 | H33 | 1.106726 |
| C36 | H39 | 1.106275 |
| C36 | H37 | 1.110678 |
| C36 | H38 | 1.106640 |
| C40 | C86 | 1.416039 |
| C40 | C41 | 1.427432 |
| C41 | C80 | 1.415310 |
| C41 | C42 | 1.503453 |
| C42 | C69 | 1.422348 |
| C42 | C43 | 1.425072 |
| C43 | C44 | 1.411209 |
| C43 | C59 | 1.531017 |
| C44 | C45 | 1.405988 |
| C44 | H58 | 1.097368 |
| C45 | C56 | 1.406791 |
| C45 | C46 | 1.527111 |
| C46 | H51 | 1.114725 |
| C46 | C52 | 1.541865 |
| C46 | C47 | 1.531725 |
| C47 | H49 | 1.109081 |
| C47 | H50 | 1.108305 |
| C47 | H48 | 1.108450 |
| C52 | H54 | 1.109308 |
| C52 | H55 | 1.109134 |
| C52 | H53 | 1.109974 |
| C56 | C69 | 1.405579 |
| C56 | H57 | 1.100759 |
| C59 | C65 | 1.541401 |
| C59 | C60 | 1.538242 |
| C59 | H64 | 1.109003 |
| C60 | H63 | 1.109385 |
| C60 | H62 | 1.108587 |
| C60 | H61 | 1.106734 |
| C65 | H66 | 1.106320 |
| C65 | H68 | 1.109799 |
| C65 | H67 | 1.109489 |
| C69 | C70 | 1.523299 |
| C70 | C71 | 1.541272 |
| C70 | C75 | 1.533784 |
| C70 | H79 | 1.107573 |
| C71 | H72 | 1.107738 |
| C71 | H74 | 1.109997 |
| C71 | H73 | 1.109524 |
| C75 | H78 | 1.109520 |
| C75 | H76 | 1.110111 |
| C75 | H77 | 1.109116 |
| C80 | H81 | 1.099944 |
| C80 | C82 | 1.398606 |
| C82 | H83 | 1.100432 |
| C82 | C84 | 1.400338 |
| C84 | C86 | 1.399571 |
| C84 | H85 | 1.100291 |
| C86 | H87 | 1.095564 |
Solvation input
| CPCM Dielectric | -0.01354757Eh |
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 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.23874031 | Eh |
| Nuclear Repulsion | 5578.15621489 | Eh |
| Electronic Energy | -7578.39495520 | Eh |
| One Electron Energy | -13901.18671576 | Eh |
| Two Electron Energy | 6322.79176056 | Eh |
| Potential Energy | -3914.30545158 | Eh |
| Kinetic Energy | 1914.06671126 | Eh |
| Virial Ratio | 2.04502039 | |
| MP2 Energy | -2003.47301085 | Eh |
| Dispersion correction | -0.082175323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.78075 | 11.99492 | 1.21417 |
| y | -113.17375 | 111.05243 | -2.12132 |
| z | -14.47545 | 14.56114 | 0.08568 |
| μ [Debye] | 6.21653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.23874031 | Eh |
| CPCM Dielectric | -0.01354757 | Eh |
| Nuclear Repulsion | 5578.15621489 | Eh |
| MP2 Energy | -2003.47301085 | Eh |
| Dispersion correction | -0.082175323 | Eh |
Report data
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