GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-orcasp 3g-ptbu2cy-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4706 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.202512 |
| Pd1 | P31 | 2.261502 |
| Pd1 | C17 | 1.964709 |
| O2 | H3 | 0.974251 |
| O2 | B4 | 1.490187 |
| B4 | O7 | 1.544693 |
| B4 | O5 | 1.429953 |
| B4 | O6 | 1.480326 |
| O5 | H29 | 0.971534 |
| O6 | H30 | 0.973614 |
| O7 | H8 | 0.975593 |
| O9 | H10 | 1.008394 |
| O9 | H11 | 0.976361 |
| H12 | C14 | 1.100830 |
| H13 | C15 | 1.101960 |
| C14 | C17 | 1.431640 |
| C14 | C15 | 1.387555 |
| C15 | C18 | 1.426039 |
| H16 | C19 | 1.101606 |
| C17 | C20 | 1.391829 |
| C18 | C19 | 1.425078 |
| C18 | C21 | 1.442787 |
| C19 | C22 | 1.387761 |
| C20 | C21 | 1.428768 |
| C20 | H24 | 1.100640 |
| C21 | C25 | 1.426615 |
| C22 | H23 | 1.100575 |
| C22 | C26 | 1.421453 |
| C25 | H27 | 1.101617 |
| C25 | C26 | 1.387533 |
| C26 | H28 | 1.100820 |
| P31 | C45 | 1.927898 |
| P31 | C32 | 1.925585 |
| P31 | C58 | 1.885596 |
| C32 | C37 | 1.539819 |
| C32 | C41 | 1.538030 |
| C32 | C33 | 1.543852 |
| C33 | H35 | 1.108225 |
| C33 | H34 | 1.105066 |
| C33 | H36 | 1.110827 |
| C37 | H39 | 1.106593 |
| C37 | H40 | 1.110950 |
| C37 | H38 | 1.107250 |
| C41 | H42 | 1.106283 |
| C41 | H43 | 1.106095 |
| C41 | H44 | 1.111154 |
| C45 | C46 | 1.538879 |
| C45 | C50 | 1.542957 |
| C45 | C54 | 1.541981 |
| C46 | H47 | 1.111264 |
| C46 | H49 | 1.104927 |
| C46 | H48 | 1.106476 |
| C50 | H52 | 1.104533 |
| C50 | H53 | 1.108784 |
| C50 | H51 | 1.110652 |
| C54 | H57 | 1.110305 |
| C54 | H55 | 1.105882 |
| C54 | H56 | 1.107937 |
| C58 | C71 | 1.541977 |
| C58 | H74 | 1.112144 |
| C58 | C59 | 1.542154 |
| C59 | H60 | 1.105389 |
| C59 | C62 | 1.534104 |
| C59 | H61 | 1.111753 |
| C62 | C64 | 1.532784 |
| C62 | H70 | 1.112310 |
| C62 | H63 | 1.110069 |
| C64 | H66 | 1.110142 |
| C64 | H65 | 1.113753 |
| C64 | C67 | 1.532747 |
| C67 | C71 | 1.539145 |
| C67 | H68 | 1.110483 |
| C67 | H69 | 1.113364 |
| C71 | H73 | 1.105831 |
| C71 | H72 | 1.109852 |
Solvation input
| CPCM Dielectric | -0.01476779Eh |
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 | -1805.56454871 | Eh |
| Nuclear Repulsion | 4310.05867395 | Eh |
| Electronic Energy | -6115.62322266 | Eh |
| One Electron Energy | -11107.48188856 | Eh |
| Two Electron Energy | 4991.85866590 | Eh |
| Potential Energy | -3525.99258053 | Eh |
| Kinetic Energy | 1720.42803182 | Eh |
| Virial Ratio | 2.04948566 | |
| MP2 Energy | -1808.40658553 | Eh |
| Dispersion correction | -0.067399327 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.74990 | 67.56584 | -0.18406 |
| y | 97.33335 | -94.62046 | 2.71290 |
| z | -15.14381 | 15.09031 | -0.05351 |
| μ [Debye] | 6.91283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.56454871 | Eh |
| CPCM Dielectric | -0.01476779 | Eh |
| Nuclear Repulsion | 4310.05867395 | Eh |
| MP2 Energy | -1808.40658553 | Eh |
| Dispersion correction | -0.067399327 | Eh |
Report data
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