GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-10-ts-c3-c4/3h-ptbu3-10-ts-c3-c4-orcasp 3h-ptbu3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4646 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.958508 |
| Pd1 | C7 | 2.275706 |
| Pd1 | O4 | 2.117789 |
| Pd1 | P24 | 2.323997 |
| Pd1 | O2 | 2.009877 |
| O2 | H3 | 0.980833 |
| O4 | H5 | 0.980244 |
| H6 | C7 | 1.300655 |
| C7 | C8 | 1.400329 |
| C7 | C9 | 1.433866 |
| C8 | C12 | 1.424331 |
| C8 | H19 | 1.103491 |
| C9 | C10 | 1.384808 |
| C9 | H17 | 1.101505 |
| C10 | H18 | 1.101816 |
| C10 | C11 | 1.428636 |
| C11 | C12 | 1.444896 |
| C11 | C16 | 1.424729 |
| C12 | C13 | 1.426410 |
| C13 | C14 | 1.386548 |
| C13 | H22 | 1.101418 |
| C14 | H23 | 1.100491 |
| C14 | C15 | 1.421768 |
| C15 | H20 | 1.100687 |
| C15 | C16 | 1.387847 |
| C16 | H21 | 1.101284 |
| P24 | C25 | 1.956241 |
| P24 | C38 | 1.951550 |
| P24 | C51 | 1.933177 |
| C25 | C30 | 1.543409 |
| C25 | C26 | 1.545223 |
| C25 | C34 | 1.539370 |
| C26 | H27 | 1.106398 |
| C26 | H29 | 1.104470 |
| C26 | H28 | 1.111186 |
| C30 | H31 | 1.111283 |
| C30 | H32 | 1.107112 |
| C30 | H33 | 1.105534 |
| C34 | H36 | 1.105243 |
| C34 | H35 | 1.110821 |
| C34 | H37 | 1.106742 |
| C38 | C47 | 1.540593 |
| C38 | C43 | 1.539165 |
| C38 | C39 | 1.542591 |
| C39 | H42 | 1.110446 |
| C39 | H41 | 1.104599 |
| C39 | H40 | 1.107793 |
| C43 | H45 | 1.110104 |
| C43 | H46 | 1.102000 |
| C43 | H44 | 1.097158 |
| C47 | H48 | 1.101814 |
| C47 | H50 | 1.111241 |
| C47 | H49 | 1.106604 |
| C51 | C56 | 1.541037 |
| C51 | C52 | 1.542338 |
| C51 | C60 | 1.539547 |
| C52 | H54 | 1.101547 |
| C52 | H55 | 1.111194 |
| C52 | H53 | 1.107010 |
| C56 | H58 | 1.105529 |
| C56 | H59 | 1.110505 |
| C56 | H57 | 1.108547 |
| C60 | H61 | 1.105143 |
| C60 | H62 | 1.104771 |
| C60 | H63 | 1.111247 |
Solvation input
| CPCM Dielectric | -0.01302828Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1476.37047558 | Eh |
| Nuclear Repulsion | 3112.20029246 | Eh |
| Electronic Energy | -4588.57076805 | Eh |
| One Electron Energy | -8263.81499731 | Eh |
| Two Electron Energy | 3675.24422926 | Eh |
| Potential Energy | -2868.53389045 | Eh |
| Kinetic Energy | 1392.16341486 | Eh |
| Virial Ratio | 2.06048648 | |
| MP2 Energy | -1478.69682199 | Eh |
| Dispersion correction | -0.056132550 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.50129 | -25.30485 | 0.19644 |
| y | -112.34037 | 109.87979 | -2.46057 |
| z | 56.13154 | -54.64280 | 1.48874 |
| μ [Debye] | 7.32698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1476.37047558 | Eh |
| CPCM Dielectric | -0.01302828 | Eh |
| Nuclear Repulsion | 3112.20029246 | Eh |
| MP2 Energy | -1478.69682199 | Eh |
| Dispersion correction | -0.056132550 | Eh |
Report data
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