GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-19-t3/3h-ptbu3-19-t3-orcasp 3h-ptbu3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4628 |
| 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 | O4 | 2.212255 |
| Pd1 | C7 | 2.010822 |
| Pd1 | O2 | 1.983261 |
| Pd1 | P24 | 2.453610 |
| O2 | H3 | 0.977185 |
| O4 | H6 | 0.990047 |
| O4 | H5 | 0.977802 |
| C7 | C9 | 1.432398 |
| C7 | C8 | 1.399667 |
| C8 | C12 | 1.431457 |
| C8 | H19 | 1.105704 |
| C9 | H17 | 1.101290 |
| C9 | C10 | 1.387358 |
| C10 | H18 | 1.102512 |
| C10 | C11 | 1.426906 |
| C11 | C16 | 1.425296 |
| C11 | C12 | 1.442254 |
| C12 | C13 | 1.425696 |
| C13 | H22 | 1.101809 |
| C13 | C14 | 1.387776 |
| C14 | H23 | 1.100850 |
| C14 | C15 | 1.421150 |
| C15 | H20 | 1.100601 |
| C15 | C16 | 1.387707 |
| C16 | H21 | 1.101609 |
| P24 | C25 | 1.937833 |
| P24 | C38 | 1.944124 |
| P24 | C51 | 1.944044 |
| C25 | C34 | 1.538649 |
| C25 | C26 | 1.543172 |
| C25 | C30 | 1.546930 |
| C26 | H28 | 1.110992 |
| C26 | H29 | 1.106006 |
| C26 | H27 | 1.108747 |
| C30 | H33 | 1.111577 |
| C30 | H32 | 1.102556 |
| C30 | H31 | 1.108638 |
| C34 | H37 | 1.105292 |
| C34 | H35 | 1.106726 |
| C34 | H36 | 1.111397 |
| C38 | C47 | 1.537639 |
| C38 | C43 | 1.542273 |
| C38 | C39 | 1.546192 |
| C39 | H40 | 1.102904 |
| C39 | H41 | 1.111446 |
| C39 | H42 | 1.109919 |
| C43 | H46 | 1.105959 |
| C43 | H45 | 1.111021 |
| C43 | H44 | 1.106718 |
| C47 | H48 | 1.105780 |
| C47 | H49 | 1.111622 |
| C47 | H50 | 1.105796 |
| C51 | C52 | 1.541002 |
| C51 | C56 | 1.543713 |
| C51 | C60 | 1.539022 |
| C52 | H54 | 1.111205 |
| C52 | H53 | 1.104677 |
| C52 | H55 | 1.108151 |
| C56 | H58 | 1.103717 |
| C56 | H59 | 1.110916 |
| C56 | H57 | 1.110618 |
| C60 | H61 | 1.105071 |
| C60 | H63 | 1.111784 |
| C60 | H62 | 1.105777 |
Solvation input
| CPCM Dielectric | -0.01362551Eh |
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 | -1476.41621930 | Eh |
| Nuclear Repulsion | 2996.81423526 | Eh |
| Electronic Energy | -4473.23045456 | Eh |
| One Electron Energy | -8033.97666451 | Eh |
| Two Electron Energy | 3560.74620995 | Eh |
| Potential Energy | -2868.61820391 | Eh |
| Kinetic Energy | 1392.20198460 | Eh |
| Virial Ratio | 2.06048995 | |
| MP2 Energy | -1478.73289058 | Eh |
| Dispersion correction | -0.054340128 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.34852 | -46.86484 | 1.48369 |
| y | 13.93711 | -14.15297 | -0.21585 |
| z | 14.32667 | -12.18119 | 2.14548 |
| μ [Debye] | 6.65301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1476.4162193 | Eh |
| CPCM Dielectric | -0.01362551 | Eh |
| Nuclear Repulsion | 2996.81423526 | Eh |
| MP2 Energy | -1478.73289058 | Eh |
| Dispersion correction | -0.054340128 | Eh |
Report data
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