GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6cne02_ts_ecrxt_ec1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5632 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H47BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.004278 |
| Pd1 | O57 | 2.107865 |
| Pd1 | P4 | 2.294975 |
| O2 | H3 | 0.981377 |
| P4 | C35 | 1.932444 |
| P4 | C18 | 1.937877 |
| P4 | C5 | 1.935622 |
| C5 | C14 | 1.546089 |
| C5 | C10 | 1.538327 |
| C5 | C6 | 1.538659 |
| C6 | H7 | 1.105111 |
| C6 | H9 | 1.109511 |
| C6 | H8 | 1.103767 |
| C10 | H13 | 1.105649 |
| C10 | H11 | 1.105248 |
| C10 | H12 | 1.111017 |
| C14 | H16 | 1.109337 |
| C14 | H15 | 1.107116 |
| C14 | H17 | 1.102266 |
| C18 | C23 | 1.541174 |
| C18 | C19 | 1.540826 |
| C18 | C27 | 1.541721 |
| C19 | H22 | 1.110831 |
| C19 | H20 | 1.106014 |
| C19 | H21 | 1.104347 |
| C23 | H24 | 1.101171 |
| C23 | H26 | 1.104046 |
| C23 | H25 | 1.110853 |
| C27 | H28 | 1.104643 |
| C27 | H29 | 1.109988 |
| C27 | H30 | 1.108464 |
| C31 | H33 | 1.110782 |
| C31 | H34 | 1.105767 |
| C31 | H32 | 1.105722 |
| C31 | C35 | 1.538631 |
| C35 | C40 | 1.541792 |
| C35 | C36 | 1.544836 |
| C36 | H37 | 1.103581 |
| C36 | H38 | 1.110693 |
| C36 | H39 | 1.108087 |
| C40 | H41 | 1.110574 |
| C40 | H42 | 1.108399 |
| C40 | H43 | 1.105855 |
| H44 | C48 | 1.108313 |
| H45 | C47 | 1.105577 |
| H46 | C47 | 1.109312 |
| C47 | C54 | 1.531227 |
| C47 | H51 | 1.108095 |
| C48 | C53 | 1.541400 |
| C48 | H49 | 1.109362 |
| C48 | H50 | 1.108347 |
| H52 | C55 | 1.105646 |
| C53 | C54 | 1.586008 |
| C53 | O63 | 1.432156 |
| C53 | C55 | 1.528637 |
| C54 | C62 | 1.538676 |
| C54 | O58 | 1.429727 |
| C55 | H56 | 1.108966 |
| C55 | H64 | 1.108754 |
| O57 | H59 | 0.977915 |
| O57 | B61 | 1.557101 |
| O58 | B61 | 1.448380 |
| H60 | C62 | 1.108398 |
| B61 | C67 | 1.641019 |
| B61 | O63 | 1.462862 |
| C62 | H66 | 1.106556 |
| C62 | H65 | 1.107606 |
| C67 | C68 | 1.408307 |
| C67 | C69 | 1.436670 |
| C68 | C72 | 1.431545 |
| C68 | H79 | 1.101954 |
| C69 | C70 | 1.380567 |
| C69 | H77 | 1.100541 |
| C70 | C71 | 1.431842 |
| C70 | H78 | 1.101684 |
| C71 | C72 | 1.440466 |
| C71 | C76 | 1.417650 |
| C72 | C73 | 1.423776 |
| C73 | C74 | 1.384991 |
| C73 | H81 | 1.100895 |
| C74 | H82 | 1.098995 |
| C74 | C75 | 1.430334 |
| C75 | C83 | 1.433802 |
| C75 | C76 | 1.400744 |
| C76 | H80 | 1.100084 |
| C83 | N84 | 1.174537 |
Solvation input
| CPCM Dielectric | -0.01973499Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
| B | 1.9200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.92344554 | Eh |
| Nuclear Repulsion | 5219.52179286 | Eh |
| Electronic Energy | -7197.44523840 | Eh |
| One Electron Energy | -13149.50255477 | Eh |
| Two Electron Energy | 5952.05731636 | Eh |
| Potential Energy | -3869.73996454 | Eh |
| Kinetic Energy | 1891.81651899 | Eh |
| Virial Ratio | 2.04551547 | |
| MP2 Energy | -1981.11287669 | Eh |
| Dispersion correction | -0.076904412 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.60132 | 38.81849 | -2.78283 |
| y | -47.86274 | 48.98956 | 1.12683 |
| z | 38.62988 | -39.25150 | -0.62162 |
| μ [Debye] | 7.79312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.92344554 | Eh |
| CPCM Dielectric | -0.01973499 | Eh |
| Nuclear Repulsion | 5219.52179286 | Eh |
| MP2 Energy | -1981.11287669 | Eh |
| Dispersion correction | -0.076904412 | Eh |
Report data
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