GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-22-c5 3e-cymephos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1246 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 1.982102 |
| Pd1 | O2 | 2.094680 |
| Pd1 | O27 | 2.251442 |
| Pd1 | P31 | 2.247618 |
| O2 | B4 | 1.350636 |
| H3 | O27 | 1.023618 |
| B4 | O5 | 1.408478 |
| B4 | O6 | 1.391371 |
| O5 | H29 | 0.980538 |
| O6 | H30 | 0.973979 |
| O7 | H8 | 0.975618 |
| O7 | H9 | 0.988928 |
| C10 | C12 | 1.430678 |
| C10 | C11 | 1.397832 |
| C11 | H22 | 1.102163 |
| C11 | C15 | 1.430211 |
| C12 | H20 | 1.099100 |
| C12 | C13 | 1.389488 |
| C13 | C14 | 1.425499 |
| C13 | H21 | 1.102472 |
| C14 | C15 | 1.442667 |
| C14 | C19 | 1.425026 |
| C15 | C16 | 1.426635 |
| C16 | H25 | 1.101306 |
| C16 | C17 | 1.387175 |
| C17 | C18 | 1.421666 |
| C17 | H26 | 1.100728 |
| C18 | C19 | 1.387357 |
| C18 | H23 | 1.100509 |
| C19 | H24 | 1.101509 |
| O27 | H28 | 0.982732 |
| P31 | C66 | 1.855520 |
| P31 | C49 | 1.869229 |
| P31 | C32 | 1.872769 |
| C32 | C46 | 1.544062 |
| C32 | H45 | 1.115123 |
| C32 | C33 | 1.541076 |
| C33 | H43 | 1.107809 |
| C33 | C34 | 1.537427 |
| C33 | H44 | 1.111255 |
| C34 | H35 | 1.110310 |
| C34 | H36 | 1.113534 |
| C34 | C37 | 1.534192 |
| C37 | C40 | 1.534242 |
| C37 | H38 | 1.110103 |
| C37 | H39 | 1.113463 |
| C40 | H42 | 1.110018 |
| C40 | H41 | 1.113152 |
| C40 | C46 | 1.533926 |
| C46 | H47 | 1.111012 |
| C46 | H48 | 1.106392 |
| C49 | C63 | 1.539037 |
| C49 | C50 | 1.540079 |
| C49 | H62 | 1.113269 |
| C50 | C51 | 1.534959 |
| C50 | H61 | 1.112128 |
| C50 | H60 | 1.107798 |
| C51 | H52 | 1.109944 |
| C51 | C54 | 1.533910 |
| C51 | H53 | 1.112841 |
| C54 | H55 | 1.110168 |
| C54 | C57 | 1.534281 |
| C54 | H56 | 1.113682 |
| C57 | H59 | 1.110327 |
| C57 | H58 | 1.112082 |
| C57 | C63 | 1.536688 |
| C63 | H65 | 1.109474 |
| C63 | H64 | 1.108597 |
| C66 | C67 | 1.412830 |
| C66 | C75 | 1.427668 |
| C67 | C68 | 1.401310 |
| C67 | H74 | 1.097000 |
| C68 | C70 | 1.400794 |
| C68 | H69 | 1.100344 |
| C70 | H71 | 1.100393 |
| C70 | C72 | 1.400875 |
| C72 | C75 | 1.410702 |
| C72 | H73 | 1.100667 |
| C75 | C76 | 1.499053 |
| C76 | C88 | 1.413322 |
| C76 | C77 | 1.420178 |
| C77 | C82 | 1.410592 |
| C77 | C78 | 1.508203 |
| C78 | H79 | 1.107306 |
| C78 | H80 | 1.111353 |
| C78 | H81 | 1.105461 |
| C82 | H83 | 1.101656 |
| C82 | C84 | 1.404751 |
| C84 | H87 | 1.100912 |
| C84 | C85 | 1.403997 |
| C85 | C88 | 1.405407 |
| C85 | H86 | 1.100350 |
| C88 | H89 | 1.104414 |
Solvation input
| CPCM Dielectric | -0.01802295Eh |
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 | -2225.89321042 | Eh |
| Nuclear Repulsion | 6358.99598543 | Eh |
| Electronic Energy | -8584.88919585 | Eh |
| One Electron Energy | -15762.96507175 | Eh |
| Two Electron Energy | 7178.07587591 | Eh |
| Potential Energy | -4364.76139860 | Eh |
| Kinetic Energy | 2138.86818818 | Eh |
| Virial Ratio | 2.04068742 | |
| MP2 Energy | -2229.48219423 | Eh |
| Dispersion correction | -0.087612704 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.08056 | 3.42825 | -0.65231 |
| y | 101.39502 | -97.58266 | 3.81236 |
| z | -46.87952 | 46.27865 | -0.60087 |
| μ [Debye] | 9.94900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.89321042 | Eh |
| CPCM Dielectric | -0.01802295 | Eh |
| Nuclear Repulsion | 6358.99598543 | Eh |
| MP2 Energy | -2229.48219423 | Eh |
| Dispersion correction | -0.087612704 | Eh |
Report data
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