GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-17-ts-t2-t3/9b-cptjohnphos-17-ts-t2-t3-orcasp 9b-cptjohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3138 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.011070 |
| Pd1 | C12 | 2.010670 |
| Pd1 | P31 | 2.403269 |
| O2 | H3 | 0.978801 |
| O4 | H5 | 0.984329 |
| O4 | H6 | 0.981455 |
| O7 | H8 | 0.992532 |
| O7 | B9 | 1.382612 |
| B9 | O11 | 1.371957 |
| B9 | O10 | 1.383621 |
| O10 | H29 | 0.974956 |
| O11 | H30 | 0.973808 |
| C12 | C14 | 1.430905 |
| C12 | C13 | 1.394563 |
| C13 | C17 | 1.428855 |
| C13 | H24 | 1.101652 |
| C14 | H22 | 1.100883 |
| C14 | C15 | 1.388568 |
| C15 | H23 | 1.102312 |
| C15 | C16 | 1.425588 |
| C16 | C21 | 1.425940 |
| C16 | C17 | 1.443130 |
| C17 | C18 | 1.426620 |
| C18 | C19 | 1.386991 |
| C18 | H27 | 1.101344 |
| C19 | H28 | 1.100770 |
| C19 | C20 | 1.422001 |
| C20 | H25 | 1.100607 |
| C20 | C21 | 1.387292 |
| C21 | H26 | 1.101616 |
| P31 | C53 | 1.881312 |
| P31 | C67 | 1.871263 |
| P31 | C32 | 1.857697 |
| C32 | C33 | 1.425375 |
| C32 | C51 | 1.412475 |
| C33 | C34 | 1.492991 |
| C33 | C45 | 1.412515 |
| C34 | C35 | 1.412517 |
| C34 | C43 | 1.411958 |
| C35 | H36 | 1.101167 |
| C35 | C37 | 1.402691 |
| C37 | H38 | 1.100378 |
| C37 | C39 | 1.405277 |
| C39 | H40 | 1.100791 |
| C39 | C41 | 1.405821 |
| C41 | H42 | 1.100582 |
| C41 | C43 | 1.407178 |
| C43 | H44 | 1.103188 |
| C45 | H46 | 1.100625 |
| C45 | C47 | 1.400159 |
| C47 | H48 | 1.100477 |
| C47 | C49 | 1.400394 |
| C49 | H50 | 1.100463 |
| C49 | C51 | 1.401387 |
| C51 | H52 | 1.097861 |
| C53 | C64 | 1.552285 |
| C53 | H54 | 1.107753 |
| C53 | C55 | 1.559179 |
| C55 | H63 | 1.105925 |
| C55 | C57 | 1.542806 |
| C55 | H56 | 1.106952 |
| C57 | C59 | 1.534910 |
| C57 | H62 | 1.109114 |
| C57 | H58 | 1.111228 |
| C59 | H61 | 1.110924 |
| C59 | C64 | 1.534899 |
| C59 | H60 | 1.108682 |
| C64 | H65 | 1.111071 |
| C64 | H66 | 1.108358 |
| C67 | H68 | 1.109453 |
| C67 | C69 | 1.562702 |
| C67 | C78 | 1.557315 |
| C69 | H77 | 1.110456 |
| C69 | H70 | 1.107796 |
| C69 | C71 | 1.542793 |
| C71 | H72 | 1.111931 |
| C71 | H76 | 1.108449 |
| C71 | C73 | 1.533175 |
| C73 | H75 | 1.113143 |
| C73 | H74 | 1.110710 |
| C73 | C78 | 1.533783 |
| C78 | H79 | 1.110508 |
| C78 | H80 | 1.108040 |
Solvation input
| CPCM Dielectric | -0.01630791Eh |
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 | -2108.29645476 | Eh |
| Nuclear Repulsion | 5590.00567866 | Eh |
| Electronic Energy | -7698.30213342 | Eh |
| One Electron Energy | -14070.70693107 | Eh |
| Two Electron Energy | 6372.40479765 | Eh |
| Potential Energy | -4130.22117754 | Eh |
| Kinetic Energy | 2021.92472277 | Eh |
| Virial Ratio | 2.04271758 | |
| MP2 Energy | -2111.63670658 | Eh |
| Dispersion correction | -0.079332778 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.93125 | -45.35174 | 1.57951 |
| y | -6.60989 | 6.57481 | -0.03508 |
| z | 12.37772 | -11.51803 | 0.85969 |
| μ [Debye] | 4.57181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.29645476 | Eh |
| CPCM Dielectric | -0.01630791 | Eh |
| Nuclear Repulsion | 5590.00567866 | Eh |
| MP2 Energy | -2111.63670658 | Eh |
| Dispersion correction | -0.079332778 | Eh |
Report data
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