GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-19-t3/3v-tbudavephos-19-t3-orcasp 3v-tbudavephos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3672 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.993391 |
| Pd1 | C7 | 2.011801 |
| Pd1 | O4 | 2.188735 |
| Pd1 | P24 | 2.428649 |
| O2 | H3 | 0.976653 |
| O4 | H5 | 0.984384 |
| O4 | H6 | 1.027081 |
| C7 | C8 | 1.399598 |
| C7 | C9 | 1.432345 |
| C8 | C12 | 1.430890 |
| C8 | H19 | 1.106295 |
| C9 | H17 | 1.100571 |
| C9 | C10 | 1.387242 |
| C10 | C11 | 1.426765 |
| C10 | H18 | 1.102927 |
| C11 | C16 | 1.425299 |
| C11 | C12 | 1.442852 |
| C12 | C13 | 1.426199 |
| C13 | H22 | 1.102010 |
| C13 | C14 | 1.387824 |
| C14 | H23 | 1.100936 |
| C14 | C15 | 1.421329 |
| C15 | C16 | 1.387883 |
| C15 | H20 | 1.100694 |
| C16 | H21 | 1.101791 |
| P24 | C38 | 1.941516 |
| P24 | C25 | 1.923075 |
| P24 | C51 | 1.864988 |
| C25 | C34 | 1.535498 |
| C25 | C26 | 1.540512 |
| C25 | C30 | 1.539931 |
| C26 | H27 | 1.108468 |
| C26 | H28 | 1.111463 |
| C26 | H29 | 1.108269 |
| C30 | H31 | 1.108184 |
| C30 | H33 | 1.111281 |
| C30 | H32 | 1.109926 |
| C34 | H37 | 1.111377 |
| C34 | H35 | 1.107650 |
| C34 | H36 | 1.103987 |
| C38 | C39 | 1.540954 |
| C38 | C43 | 1.537806 |
| C38 | C47 | 1.545153 |
| C39 | H41 | 1.111421 |
| C39 | H40 | 1.106826 |
| C39 | H42 | 1.105721 |
| C43 | H46 | 1.111457 |
| C43 | H45 | 1.106734 |
| C43 | H44 | 1.106240 |
| C47 | H48 | 1.111524 |
| C47 | H50 | 1.106787 |
| C47 | H49 | 1.106777 |
| C51 | C52 | 1.424590 |
| C51 | C78 | 1.416640 |
| C52 | C53 | 1.505891 |
| C52 | C72 | 1.417328 |
| C53 | C54 | 1.409860 |
| C53 | C62 | 1.432316 |
| C54 | H61 | 1.097747 |
| C54 | C55 | 1.398237 |
| C55 | C57 | 1.396430 |
| C55 | H56 | 1.099389 |
| C57 | C59 | 1.398896 |
| C57 | H58 | 1.100171 |
| C59 | H60 | 1.094720 |
| C59 | C62 | 1.414312 |
| C62 | N63 | 1.441245 |
| N63 | C68 | 1.467355 |
| N63 | C64 | 1.470254 |
| C64 | H65 | 1.101607 |
| C64 | H66 | 1.106425 |
| C64 | H67 | 1.113488 |
| C68 | H71 | 1.106300 |
| C68 | H70 | 1.107022 |
| C68 | H69 | 1.114102 |
| C72 | C74 | 1.397616 |
| C72 | H73 | 1.100578 |
| C74 | H75 | 1.100572 |
| C74 | C76 | 1.402294 |
| C76 | H77 | 1.100469 |
| C76 | C78 | 1.399166 |
| C78 | H79 | 1.096870 |
Solvation input
| CPCM Dielectric | -0.01807784Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1913.91775655 | Eh |
| Nuclear Repulsion | 5016.43983186 | Eh |
| Electronic Energy | -6930.35758841 | Eh |
| One Electron Energy | -12656.31867230 | Eh |
| Two Electron Energy | 5725.96108389 | Eh |
| Potential Energy | -3741.74229678 | Eh |
| Kinetic Energy | 1827.82454024 | Eh |
| Virial Ratio | 2.04710147 | |
| MP2 Energy | -1917.01908115 | Eh |
| Dispersion correction | -0.077443801 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.54108 | -47.61876 | 1.92232 |
| y | 47.47579 | -45.41691 | 2.05888 |
| z | -17.11442 | 15.43378 | -1.68064 |
| μ [Debye] | 8.33728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.91775655 | Eh |
| CPCM Dielectric | -0.01807784 | Eh |
| Nuclear Repulsion | 5016.43983186 | Eh |
| MP2 Energy | -1917.01908115 | Eh |
| Dispersion correction | -0.077443801 | Eh |
Report data
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