GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-04-ts-c1-c2 9b-cptjohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/628 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.128871 |
| Pd1 | C9 | 2.170635 |
| Pd1 | O2 | 2.046247 |
| Pd1 | P28 | 2.232604 |
| O2 | H3 | 0.978534 |
| O4 | H6 | 0.977718 |
| O4 | B7 | 1.506195 |
| O5 | B7 | 1.418253 |
| O5 | H26 | 0.971590 |
| B7 | O8 | 1.425289 |
| B7 | C9 | 1.870545 |
| O8 | H27 | 0.972895 |
| C9 | C11 | 1.439719 |
| C9 | C10 | 1.407703 |
| C10 | H21 | 1.103654 |
| C10 | C14 | 1.425600 |
| C11 | C12 | 1.382299 |
| C11 | H19 | 1.100549 |
| C12 | C13 | 1.430594 |
| C12 | H20 | 1.102136 |
| C13 | C18 | 1.423646 |
| C13 | C14 | 1.443384 |
| C14 | C15 | 1.426657 |
| C15 | C16 | 1.387424 |
| C15 | H24 | 1.101091 |
| C16 | H25 | 1.100477 |
| C16 | C17 | 1.421385 |
| C17 | C18 | 1.389425 |
| C17 | H22 | 1.100672 |
| C18 | H23 | 1.101370 |
| P28 | C50 | 1.868124 |
| P28 | C64 | 1.867650 |
| P28 | C29 | 1.850254 |
| C29 | C30 | 1.427561 |
| C29 | C48 | 1.412062 |
| C30 | C31 | 1.497612 |
| C30 | C42 | 1.412919 |
| C31 | C32 | 1.412755 |
| C31 | C40 | 1.412201 |
| C32 | H39 | 1.100929 |
| C32 | C33 | 1.405233 |
| C33 | H34 | 1.100321 |
| C33 | C35 | 1.403307 |
| C35 | H36 | 1.101029 |
| C35 | C37 | 1.405128 |
| C37 | H38 | 1.101005 |
| C37 | C40 | 1.403141 |
| C40 | H41 | 1.100465 |
| C42 | C44 | 1.400308 |
| C42 | H43 | 1.100514 |
| C44 | C45 | 1.399714 |
| C44 | H47 | 1.100521 |
| C45 | C48 | 1.401349 |
| C45 | H46 | 1.100359 |
| C48 | H49 | 1.097832 |
| C50 | C61 | 1.558706 |
| C50 | C52 | 1.553188 |
| C50 | H51 | 1.107271 |
| C52 | H60 | 1.108337 |
| C52 | C54 | 1.532710 |
| C52 | H53 | 1.111262 |
| C54 | H55 | 1.108691 |
| C54 | C56 | 1.535755 |
| C54 | H59 | 1.113055 |
| C56 | C61 | 1.548721 |
| C56 | H57 | 1.111137 |
| C56 | H58 | 1.109058 |
| C61 | H63 | 1.109018 |
| C61 | H62 | 1.108140 |
| C64 | C66 | 1.542187 |
| C64 | C75 | 1.536659 |
| C64 | H65 | 1.110484 |
| C66 | C68 | 1.548780 |
| C66 | H74 | 1.111809 |
| C66 | H67 | 1.107066 |
| C68 | H73 | 1.108196 |
| C68 | H69 | 1.108715 |
| C68 | C70 | 1.555863 |
| C70 | H71 | 1.107932 |
| C70 | H72 | 1.108156 |
| C70 | C75 | 1.539993 |
| C75 | H76 | 1.103389 |
| C75 | H77 | 1.110215 |
Solvation input
| CPCM Dielectric | -0.01669684Eh |
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 | -2032.02337337 | Eh |
| Nuclear Repulsion | 5491.20740275 | Eh |
| Electronic Energy | -7523.23077612 | Eh |
| One Electron Energy | -13768.68160554 | Eh |
| Two Electron Energy | 6245.45082942 | Eh |
| Potential Energy | -3977.78258405 | Eh |
| Kinetic Energy | 1945.75921069 | Eh |
| Virial Ratio | 2.04433445 | |
| MP2 Energy | -2035.25059329 | Eh |
| Dispersion correction | -0.079827048 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.22440 | -1.58336 | -0.35896 |
| y | -107.66678 | 105.59015 | -2.07663 |
| z | -68.07963 | 66.30692 | -1.77270 |
| μ [Debye] | 6.99974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.02337337 | Eh |
| CPCM Dielectric | -0.01669684 | Eh |
| Nuclear Repulsion | 5491.20740275 | Eh |
| MP2 Energy | -2035.25059329 | Eh |
| Dispersion correction | -0.079827048 | Eh |
Report data
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