GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-11-c4/3v-tbudavephos-11-c4-orcasp 3v-tbudavephos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3688 |
| 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 | P24 | 2.351666 |
| Pd1 | C8 | 2.335526 |
| Pd1 | O4 | 2.044366 |
| Pd1 | O2 | 1.993967 |
| O2 | H3 | 0.992815 |
| O4 | H5 | 0.982233 |
| H6 | C7 | 1.098388 |
| C7 | C9 | 1.433173 |
| C7 | C8 | 1.412701 |
| C8 | H19 | 1.100468 |
| C8 | C12 | 1.443723 |
| C9 | C10 | 1.379442 |
| C9 | H17 | 1.100721 |
| C10 | C11 | 1.435823 |
| C10 | H18 | 1.101341 |
| C11 | C16 | 1.421712 |
| C11 | C12 | 1.438584 |
| C12 | C13 | 1.419018 |
| C13 | H22 | 1.100845 |
| C13 | C14 | 1.391744 |
| C14 | C15 | 1.416959 |
| C14 | H23 | 1.100444 |
| C15 | C16 | 1.390965 |
| C15 | H20 | 1.100592 |
| C16 | H21 | 1.101344 |
| P24 | C51 | 1.866266 |
| P24 | C25 | 1.950466 |
| P24 | C38 | 1.931673 |
| C25 | C34 | 1.543570 |
| C25 | C30 | 1.539103 |
| C25 | C26 | 1.540615 |
| C26 | H28 | 1.107063 |
| C26 | H27 | 1.106073 |
| C26 | H29 | 1.111221 |
| C30 | H31 | 1.106872 |
| C30 | H32 | 1.110830 |
| C30 | H33 | 1.105321 |
| C34 | H36 | 1.107721 |
| C34 | H37 | 1.107250 |
| C34 | H35 | 1.111025 |
| C38 | C43 | 1.536732 |
| C38 | C39 | 1.537570 |
| C38 | C47 | 1.536066 |
| C39 | H41 | 1.111411 |
| C39 | H42 | 1.103537 |
| C39 | H40 | 1.106323 |
| C43 | H45 | 1.110764 |
| C43 | H46 | 1.104378 |
| C43 | H44 | 1.108302 |
| C47 | H50 | 1.105649 |
| C47 | H49 | 1.110414 |
| C47 | H48 | 1.102832 |
| C51 | C52 | 1.428005 |
| C51 | C78 | 1.416887 |
| C52 | C72 | 1.416947 |
| C52 | C53 | 1.494823 |
| C53 | C62 | 1.438411 |
| C53 | C54 | 1.407612 |
| C54 | C55 | 1.403311 |
| C54 | H61 | 1.095432 |
| C55 | H56 | 1.099555 |
| C55 | C57 | 1.400226 |
| C57 | H58 | 1.101047 |
| C57 | C59 | 1.401202 |
| C59 | C62 | 1.422761 |
| C59 | H60 | 1.097844 |
| C62 | N63 | 1.392951 |
| N63 | C64 | 1.447162 |
| N63 | C68 | 1.456696 |
| C64 | H65 | 1.107935 |
| C64 | H67 | 1.118705 |
| C64 | H66 | 1.109404 |
| C68 | H69 | 1.113550 |
| C68 | H70 | 1.104061 |
| C68 | H71 | 1.112836 |
| C72 | H73 | 1.099891 |
| C72 | C74 | 1.396357 |
| C74 | H75 | 1.100652 |
| C74 | C76 | 1.402186 |
| C76 | H77 | 1.100355 |
| C76 | C78 | 1.398494 |
| C78 | H79 | 1.096461 |
Solvation input
| CPCM Dielectric | -0.01665697Eh |
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 | -1913.88876961 | Eh |
| Nuclear Repulsion | 5159.43940843 | Eh |
| Electronic Energy | -7073.32817804 | Eh |
| One Electron Energy | -12941.88052019 | Eh |
| Two Electron Energy | 5868.55234215 | Eh |
| Potential Energy | -3741.69718013 | Eh |
| Kinetic Energy | 1827.80841052 | Eh |
| Virial Ratio | 2.04709485 | |
| MP2 Energy | -1917.00149618 | Eh |
| Dispersion correction | -0.080270486 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.02733 | -21.18048 | -1.15315 |
| y | -83.38926 | 81.54036 | -1.84890 |
| z | 38.34987 | -36.69186 | 1.65801 |
| μ [Debye] | 6.95970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.88876961 | Eh |
| CPCM Dielectric | -0.01665697 | Eh |
| Nuclear Repulsion | 5159.43940843 | Eh |
| MP2 Energy | -1917.00149618 | Eh |
| Dispersion correction | -0.080270486 | Eh |
Report data
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