GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-07-ts-c2-c3/3u-tbumephos-07-ts-c2-c3-orcasp 3u-tbumephos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3750 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.971102 |
| Pd1 | P31 | 2.264778 |
| Pd1 | O7 | 2.194416 |
| O2 | H3 | 0.972985 |
| O2 | B4 | 1.500518 |
| B4 | O5 | 1.438464 |
| B4 | O7 | 1.540457 |
| B4 | O6 | 1.466627 |
| O5 | H29 | 0.972004 |
| O6 | H30 | 0.973814 |
| O7 | H8 | 0.976916 |
| O9 | H11 | 0.976558 |
| O9 | H10 | 1.011512 |
| H12 | C14 | 1.101253 |
| H13 | C15 | 1.102065 |
| C14 | C15 | 1.387889 |
| C14 | C17 | 1.432009 |
| C15 | C18 | 1.425305 |
| H16 | C19 | 1.101647 |
| C17 | C20 | 1.392208 |
| C18 | C19 | 1.425196 |
| C18 | C21 | 1.442544 |
| C19 | C22 | 1.387581 |
| C20 | C21 | 1.428739 |
| C20 | H24 | 1.099395 |
| C21 | C25 | 1.426845 |
| C22 | H23 | 1.100628 |
| C22 | C26 | 1.421607 |
| C25 | H27 | 1.101565 |
| C25 | C26 | 1.387321 |
| C26 | H28 | 1.100866 |
| P31 | C32 | 1.930384 |
| P31 | C45 | 1.926762 |
| P31 | C58 | 1.896576 |
| C32 | C33 | 1.543785 |
| C32 | C41 | 1.534049 |
| C32 | C37 | 1.537244 |
| C33 | H35 | 1.104966 |
| C33 | H36 | 1.108386 |
| C33 | H34 | 1.110499 |
| C37 | H39 | 1.101286 |
| C37 | H38 | 1.110399 |
| C37 | H40 | 1.107667 |
| C41 | H43 | 1.110772 |
| C41 | H42 | 1.103353 |
| C41 | H44 | 1.106885 |
| C45 | C46 | 1.538637 |
| C45 | C50 | 1.538545 |
| C45 | C54 | 1.536378 |
| C46 | H49 | 1.104582 |
| C46 | H47 | 1.110537 |
| C46 | H48 | 1.106895 |
| C50 | H52 | 1.106276 |
| C50 | H53 | 1.106416 |
| C50 | H51 | 1.110405 |
| C54 | H57 | 1.107547 |
| C54 | H56 | 1.110872 |
| C54 | H55 | 1.104206 |
| C58 | C67 | 1.426454 |
| C58 | C59 | 1.422827 |
| C59 | C60 | 1.397847 |
| C59 | H66 | 1.102767 |
| C60 | H61 | 1.099971 |
| C60 | C62 | 1.400195 |
| C62 | H63 | 1.100342 |
| C62 | C64 | 1.397143 |
| C64 | C67 | 1.417902 |
| C64 | H65 | 1.100925 |
| C67 | C68 | 1.498411 |
| C68 | C69 | 1.423496 |
| C68 | C80 | 1.408056 |
| C69 | C74 | 1.409104 |
| C69 | C70 | 1.509973 |
| C70 | H72 | 1.106712 |
| C70 | H73 | 1.110154 |
| C70 | H71 | 1.108003 |
| C74 | H75 | 1.101495 |
| C74 | C76 | 1.402338 |
| C76 | H79 | 1.100517 |
| C76 | C77 | 1.401387 |
| C77 | H78 | 1.100303 |
| C77 | C80 | 1.402923 |
| C80 | H81 | 1.098281 |
Solvation input
| CPCM Dielectric | -0.01823846Eh |
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 | -2071.50126189 | Eh |
| Nuclear Repulsion | 5433.83091476 | Eh |
| Electronic Energy | -7505.33217665 | Eh |
| One Electron Energy | -13708.59702553 | Eh |
| Two Electron Energy | 6203.26484888 | Eh |
| Potential Energy | -4056.67775256 | Eh |
| Kinetic Energy | 1985.17649066 | Eh |
| Virial Ratio | 2.04348468 | |
| MP2 Energy | -2074.80116151 | Eh |
| Dispersion correction | -0.079269178 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.28274 | 51.32380 | -1.95894 |
| y | 66.06823 | -64.20363 | 1.86461 |
| z | -77.93672 | 76.53116 | -1.40556 |
| μ [Debye] | 7.74719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.50126189 | Eh |
| CPCM Dielectric | -0.01823846 | Eh |
| Nuclear Repulsion | 5433.83091476 | Eh |
| MP2 Energy | -2074.80116151 | Eh |
| Dispersion correction | -0.079269178 | Eh |
Report data
This HTML file
