GENERAL INFO
| Title: | /3w-tbuxphos/3w-tbuxphos-81-t6ob-1h2o/3w-tbuxphos-81-t6ob-1h2o-orcasp 3w-tbuxphos-81-t6ob-1h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3536 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.118094 |
| Pd1 | P16 | 2.270044 |
| Pd1 | O4 | 2.126070 |
| Pd1 | O6 | 2.010938 |
| O2 | B3 | 1.583535 |
| O2 | H15 | 0.975831 |
| B3 | O8 | 1.454977 |
| B3 | O4 | 1.508630 |
| B3 | O5 | 1.416488 |
| O4 | H11 | 1.020332 |
| O5 | H12 | 0.972217 |
| O6 | H7 | 0.982595 |
| O8 | H10 | 0.973419 |
| H9 | O13 | 1.005358 |
| O13 | H14 | 0.985625 |
| P16 | C17 | 1.932892 |
| P16 | C76 | 1.931114 |
| P16 | C30 | 1.861503 |
| C17 | C22 | 1.536926 |
| C17 | C26 | 1.542978 |
| C17 | C18 | 1.538425 |
| C18 | H21 | 1.110681 |
| C18 | H20 | 1.105721 |
| C18 | H19 | 1.107518 |
| C22 | H25 | 1.110692 |
| C22 | H24 | 1.106492 |
| C22 | H23 | 1.106676 |
| C26 | H27 | 1.106312 |
| C26 | H29 | 1.103799 |
| C26 | H28 | 1.110752 |
| C30 | C31 | 1.427683 |
| C30 | C75 | 1.416197 |
| C31 | C32 | 1.415336 |
| C31 | C37 | 1.502755 |
| C32 | C33 | 1.398643 |
| C32 | H89 | 1.099952 |
| C33 | C35 | 1.400533 |
| C33 | H34 | 1.100461 |
| C35 | C75 | 1.399445 |
| C35 | H36 | 1.100295 |
| C37 | C38 | 1.424304 |
| C37 | C64 | 1.421280 |
| C38 | C49 | 1.408921 |
| C38 | C39 | 1.528373 |
| C39 | H48 | 1.108736 |
| C39 | C40 | 1.540971 |
| C39 | C44 | 1.537467 |
| C40 | H41 | 1.109842 |
| C40 | H43 | 1.109619 |
| C40 | H42 | 1.106826 |
| C44 | H47 | 1.109557 |
| C44 | H45 | 1.107335 |
| C44 | H46 | 1.108789 |
| C49 | H50 | 1.099888 |
| C49 | C51 | 1.406439 |
| C51 | C52 | 1.521125 |
| C51 | C62 | 1.402947 |
| C52 | H57 | 1.112455 |
| C52 | C58 | 1.535166 |
| C52 | C53 | 1.540512 |
| C53 | H56 | 1.109603 |
| C53 | H54 | 1.110419 |
| C53 | H55 | 1.107051 |
| C58 | H60 | 1.108890 |
| C58 | H61 | 1.109820 |
| C58 | H59 | 1.108711 |
| C62 | C64 | 1.406307 |
| C62 | H63 | 1.100289 |
| C64 | C65 | 1.523896 |
| C65 | C67 | 1.541235 |
| C65 | C71 | 1.534404 |
| C65 | H66 | 1.108061 |
| C67 | H70 | 1.109740 |
| C67 | H68 | 1.107391 |
| C67 | H69 | 1.109749 |
| C71 | H73 | 1.107100 |
| C71 | H72 | 1.109141 |
| C71 | H74 | 1.109641 |
| C75 | H90 | 1.095760 |
| C76 | C85 | 1.540351 |
| C76 | C77 | 1.539412 |
| C76 | C81 | 1.543141 |
| C77 | H79 | 1.111017 |
| C77 | H80 | 1.103595 |
| C77 | H78 | 1.105690 |
| C81 | H83 | 1.107426 |
| C81 | H82 | 1.110385 |
| C81 | H84 | 1.108579 |
| C85 | H86 | 1.108053 |
| C85 | H88 | 1.110842 |
| C85 | H87 | 1.103683 |
Solvation input
| CPCM Dielectric | -0.01612748Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2076.50181047 | Eh |
| Nuclear Repulsion | 5859.05832287 | Eh |
| Electronic Energy | -7935.56013334 | Eh |
| One Electron Energy | -14567.12976056 | Eh |
| Two Electron Energy | 6631.56962722 | Eh |
| Potential Energy | -4066.64291083 | Eh |
| Kinetic Energy | 1990.14110036 | Eh |
| Virial Ratio | 2.04339426 | |
| MP2 Energy | -2079.8598894 | Eh |
| Dispersion correction | -0.083577981 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.64632 | 12.56034 | -3.08598 |
| y | -100.75429 | 98.74218 | -2.01211 |
| z | -7.31777 | 6.02603 | -1.29174 |
| μ [Debye] | 9.92293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.50181047 | Eh |
| CPCM Dielectric | -0.01612748 | Eh |
| Nuclear Repulsion | 5859.05832287 | Eh |
| MP2 Energy | -2079.8598894 | Eh |
| Dispersion correction | -0.083577981 | Eh |
Report data
This HTML file
