GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-orcasp 3h_ptbu3_6cne07_ts_ec2_ec3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5622 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H49BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O25 | 2.209013 |
| Pd1 | C75 | 1.948504 |
| Pd1 | P30 | 2.290620 |
| O2 | H3 | 0.972383 |
| O2 | B4 | 1.482158 |
| B4 | O20 | 1.485324 |
| B4 | O10 | 1.440923 |
| B4 | O25 | 1.523987 |
| H5 | C6 | 1.109176 |
| C6 | C12 | 1.529327 |
| C6 | H7 | 1.108043 |
| C6 | H8 | 1.105676 |
| H9 | C11 | 1.107379 |
| O10 | C12 | 1.427267 |
| C11 | C12 | 1.539813 |
| C11 | H15 | 1.108299 |
| C11 | H13 | 1.108468 |
| C12 | C18 | 1.581394 |
| H14 | C17 | 1.108740 |
| H16 | C17 | 1.107905 |
| C17 | H22 | 1.108871 |
| C17 | C18 | 1.538393 |
| C18 | C21 | 1.526853 |
| C18 | O20 | 1.437742 |
| H19 | C21 | 1.108748 |
| C21 | H23 | 1.105641 |
| C21 | H24 | 1.108905 |
| O25 | H26 | 0.972772 |
| O27 | H29 | 1.005490 |
| O27 | H28 | 0.975560 |
| P30 | C38 | 1.949531 |
| P30 | C61 | 1.955888 |
| P30 | C47 | 1.945604 |
| H31 | C33 | 1.110724 |
| H32 | C33 | 1.101135 |
| C33 | C38 | 1.542693 |
| C33 | H34 | 1.101897 |
| H35 | C37 | 1.110458 |
| H36 | C39 | 1.103193 |
| C37 | H42 | 1.104374 |
| C37 | C38 | 1.542103 |
| C37 | H40 | 1.105919 |
| C38 | C39 | 1.542080 |
| C39 | H41 | 1.106035 |
| C39 | H43 | 1.110804 |
| H44 | C46 | 1.110636 |
| H45 | C46 | 1.108783 |
| C46 | H51 | 1.103231 |
| C46 | C47 | 1.543491 |
| C47 | C49 | 1.539097 |
| C47 | C53 | 1.540453 |
| H48 | C49 | 1.111193 |
| C49 | H50 | 1.105556 |
| C49 | H55 | 1.103886 |
| H52 | C53 | 1.108657 |
| C53 | H54 | 1.105278 |
| C53 | H56 | 1.110457 |
| H57 | C59 | 1.106167 |
| H58 | C59 | 1.104886 |
| C59 | H60 | 1.110780 |
| C59 | C61 | 1.539428 |
| C61 | C62 | 1.541991 |
| C61 | C64 | 1.545375 |
| C62 | H69 | 1.106006 |
| C62 | H63 | 1.110583 |
| C62 | H68 | 1.106221 |
| C64 | H67 | 1.104138 |
| C64 | H65 | 1.110750 |
| C64 | H66 | 1.108647 |
| H70 | C72 | 1.100356 |
| H71 | C73 | 1.101748 |
| C72 | C73 | 1.386752 |
| C72 | C75 | 1.432080 |
| C73 | C76 | 1.427586 |
| H74 | C77 | 1.100190 |
| C75 | C78 | 1.394444 |
| C76 | C77 | 1.418991 |
| C76 | C79 | 1.444079 |
| C77 | C80 | 1.399023 |
| C78 | C79 | 1.425484 |
| C78 | H81 | 1.101494 |
| C79 | C82 | 1.428114 |
| C80 | C86 | 1.433007 |
| C80 | C83 | 1.432708 |
| C82 | C83 | 1.382505 |
| C82 | H84 | 1.101006 |
| C83 | H85 | 1.099206 |
| C86 | N87 | 1.174894 |
Solvation input
| CPCM Dielectric | -0.01927585Eh |
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 | -2054.24004400 | Eh |
| Nuclear Repulsion | 5366.48127290 | Eh |
| Electronic Energy | -7420.72131690 | Eh |
| One Electron Energy | -13549.00887917 | Eh |
| Two Electron Energy | 6128.28756227 | Eh |
| Potential Energy | -4022.18725958 | Eh |
| Kinetic Energy | 1967.94721558 | Eh |
| Virial Ratio | 2.04384916 | |
| MP2 Energy | -2057.55102511 | Eh |
| Dispersion correction | -0.076730364 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.61092 | -4.74130 | 0.86962 |
| y | -17.67274 | 14.01357 | -3.65918 |
| z | 17.69162 | -18.10019 | -0.40857 |
| μ [Debye] | 9.61617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.240044 | Eh |
| CPCM Dielectric | -0.01927585 | Eh |
| Nuclear Repulsion | 5366.4812729 | Eh |
| MP2 Energy | -2057.55102511 | Eh |
| Dispersion correction | -0.076730364 | Eh |
Report data
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