GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-orcasp 3e_pcy3_6ome04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5744 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.265861 |
| Pd1 | O2 | 2.006456 |
| Pd1 | C9 | 2.263993 |
| Pd1 | C10 | 2.352490 |
| Pd1 | O4 | 2.129961 |
| O2 | H3 | 0.978463 |
| O4 | H6 | 0.979109 |
| O4 | B7 | 1.594330 |
| O5 | H25 | 0.971321 |
| O5 | B7 | 1.435574 |
| B7 | C9 | 1.650160 |
| B7 | O8 | 1.448021 |
| O8 | H26 | 0.973140 |
| C9 | C11 | 1.443302 |
| C9 | C10 | 1.422826 |
| C10 | C14 | 1.441887 |
| C10 | H21 | 1.104670 |
| C11 | H19 | 1.100782 |
| C11 | C12 | 1.377014 |
| C12 | C13 | 1.439397 |
| C12 | H20 | 1.102486 |
| C13 | C18 | 1.420723 |
| C13 | C14 | 1.435064 |
| C14 | C15 | 1.421119 |
| C15 | H23 | 1.101433 |
| C15 | C16 | 1.385738 |
| C16 | H24 | 1.099351 |
| C16 | C17 | 1.425189 |
| C17 | C18 | 1.398626 |
| C17 | O79 | 1.359779 |
| C18 | H22 | 1.098735 |
| P27 | C45 | 1.859879 |
| P27 | C28 | 1.874048 |
| P27 | C62 | 1.871166 |
| C28 | H41 | 1.113574 |
| C28 | C42 | 1.540512 |
| C28 | C29 | 1.541530 |
| C29 | C30 | 1.533252 |
| C29 | H39 | 1.110030 |
| C29 | H40 | 1.112142 |
| C30 | H32 | 1.114354 |
| C30 | H31 | 1.110232 |
| C30 | C33 | 1.532348 |
| C33 | H34 | 1.110370 |
| C33 | C36 | 1.532726 |
| C33 | H35 | 1.112525 |
| C36 | H37 | 1.114384 |
| C36 | C42 | 1.535518 |
| C36 | H38 | 1.110287 |
| C42 | H44 | 1.109194 |
| C42 | H43 | 1.110340 |
| C45 | C58 | 1.540452 |
| C45 | H61 | 1.112054 |
| C45 | C46 | 1.538122 |
| C46 | H48 | 1.110119 |
| C46 | H47 | 1.112281 |
| C46 | C49 | 1.537145 |
| C49 | H50 | 1.110488 |
| C49 | H57 | 1.113063 |
| C49 | C51 | 1.534062 |
| C51 | H52 | 1.113946 |
| C51 | C54 | 1.534424 |
| C51 | H53 | 1.110300 |
| C54 | H56 | 1.112811 |
| C54 | H55 | 1.110317 |
| C54 | C58 | 1.534769 |
| C58 | H59 | 1.109462 |
| C58 | H60 | 1.108276 |
| C62 | C63 | 1.541258 |
| C62 | C76 | 1.542466 |
| C62 | H75 | 1.112459 |
| C63 | H65 | 1.110573 |
| C63 | H64 | 1.109076 |
| C63 | C66 | 1.533914 |
| C66 | H68 | 1.108366 |
| C66 | C69 | 1.531436 |
| C66 | H67 | 1.110036 |
| C69 | C71 | 1.532292 |
| C69 | H74 | 1.110502 |
| C69 | H70 | 1.113840 |
| C71 | H73 | 1.110364 |
| C71 | H72 | 1.113379 |
| C71 | C76 | 1.536082 |
| C76 | H77 | 1.111469 |
| C76 | H78 | 1.107897 |
| O79 | C80 | 1.418459 |
| C80 | H83 | 1.109863 |
| C80 | H81 | 1.106683 |
| C80 | H82 | 1.110199 |
Solvation input
| CPCM Dielectric | -0.01499641Eh |
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 | -1997.85846031 | Eh |
| Nuclear Repulsion | 5257.87734527 | Eh |
| Electronic Energy | -7255.73580558 | Eh |
| One Electron Energy | -13257.95564103 | Eh |
| Two Electron Energy | 6002.21983545 | Eh |
| Potential Energy | -3909.67567544 | Eh |
| Kinetic Energy | 1911.81721513 | Eh |
| Virial Ratio | 2.04500495 | |
| MP2 Energy | -2001.05288248 | Eh |
| Dispersion correction | -0.074330334 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.91402 | -4.83723 | 0.07679 |
| y | -146.59603 | 143.73077 | -2.86526 |
| z | -56.30105 | 54.18619 | -2.11486 |
| μ [Debye] | 9.05404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.85846031 | Eh |
| CPCM Dielectric | -0.01499641 | Eh |
| Nuclear Repulsion | 5257.87734527 | Eh |
| MP2 Energy | -2001.05288248 | Eh |
| Dispersion correction | -0.074330334 | Eh |
Report data
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