GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-orcasp 3m_cyjohnphos_6cn07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5514 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.188678 |
| Pd1 | P30 | 2.234405 |
| Pd1 | C17 | 1.976166 |
| O2 | H3 | 0.972791 |
| O2 | B4 | 1.499566 |
| B4 | O7 | 1.536624 |
| B4 | O6 | 1.465250 |
| B4 | O5 | 1.444999 |
| O5 | H28 | 0.972192 |
| O6 | H29 | 0.973898 |
| O7 | H8 | 0.976824 |
| O9 | H10 | 1.011833 |
| O9 | H11 | 0.977710 |
| H12 | C14 | 1.099667 |
| H13 | C15 | 1.101825 |
| C14 | C15 | 1.387435 |
| C14 | C17 | 1.431378 |
| C15 | C18 | 1.427184 |
| H16 | C19 | 1.100238 |
| C17 | C20 | 1.394339 |
| C18 | C21 | 1.443057 |
| C18 | C19 | 1.419330 |
| C19 | C22 | 1.399176 |
| C20 | H23 | 1.101247 |
| C20 | C21 | 1.423674 |
| C21 | C24 | 1.427596 |
| C22 | C25 | 1.432995 |
| C22 | C86 | 1.433075 |
| C24 | C25 | 1.382611 |
| C24 | H26 | 1.100917 |
| C25 | H27 | 1.099226 |
| P30 | C52 | 1.871970 |
| P30 | C31 | 1.853857 |
| P30 | C69 | 1.869058 |
| C31 | C32 | 1.426521 |
| C31 | C50 | 1.412901 |
| C32 | C39 | 1.493294 |
| C32 | C33 | 1.412393 |
| C33 | H34 | 1.100661 |
| C33 | C35 | 1.400469 |
| C35 | H36 | 1.100331 |
| C35 | C37 | 1.400711 |
| C37 | C50 | 1.400602 |
| C37 | H38 | 1.099956 |
| C39 | C48 | 1.411348 |
| C39 | C40 | 1.411846 |
| C40 | C41 | 1.405293 |
| C40 | H47 | 1.101579 |
| C41 | H46 | 1.103046 |
| C41 | C42 | 1.405737 |
| C42 | C44 | 1.403413 |
| C42 | H43 | 1.100566 |
| C44 | C48 | 1.403253 |
| C44 | H45 | 1.100708 |
| C48 | H49 | 1.100917 |
| C50 | H51 | 1.097484 |
| C52 | C66 | 1.540129 |
| C52 | H65 | 1.111121 |
| C52 | C53 | 1.538993 |
| C53 | H63 | 1.108236 |
| C53 | H64 | 1.109580 |
| C53 | C54 | 1.536488 |
| C54 | H55 | 1.110387 |
| C54 | H56 | 1.112568 |
| C54 | C57 | 1.534295 |
| C57 | H59 | 1.113673 |
| C57 | H58 | 1.110150 |
| C57 | C60 | 1.534098 |
| C60 | C66 | 1.535337 |
| C60 | H62 | 1.109998 |
| C60 | H61 | 1.113348 |
| C66 | H68 | 1.108549 |
| C66 | H67 | 1.111394 |
| C69 | C70 | 1.542286 |
| C69 | C83 | 1.537253 |
| C69 | H82 | 1.113969 |
| C70 | H80 | 1.109606 |
| C70 | H81 | 1.109923 |
| C70 | C71 | 1.534294 |
| C71 | C74 | 1.534891 |
| C71 | H72 | 1.109917 |
| C71 | H73 | 1.113358 |
| C74 | C77 | 1.534704 |
| C74 | H76 | 1.113537 |
| C74 | H75 | 1.110067 |
| C77 | H79 | 1.110182 |
| C77 | H78 | 1.113517 |
| C77 | C83 | 1.537212 |
| C83 | H85 | 1.109044 |
| C83 | H84 | 1.111262 |
| C86 | N87 | 1.174950 |
Solvation input
| CPCM Dielectric | -0.02039887Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2278.72502921 | Eh |
| Nuclear Repulsion | 6417.46370854 | Eh |
| Electronic Energy | -8696.18873775 | Eh |
| One Electron Energy | -15949.54698697 | Eh |
| Two Electron Energy | 7253.35824922 | Eh |
| Potential Energy | -4470.28824894 | Eh |
| Kinetic Energy | 2191.56321974 | Eh |
| Virial Ratio | 2.03977152 | |
| MP2 Energy | -2282.37736678 | Eh |
| Dispersion correction | -0.086792987 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.12151 | -11.78988 | 3.33163 |
| y | 102.70169 | -100.22560 | 2.47609 |
| z | -70.79585 | 70.58087 | -0.21498 |
| μ [Debye] | 10.56513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.72502921 | Eh |
| CPCM Dielectric | -0.02039887 | Eh |
| Nuclear Repulsion | 6417.46370854 | Eh |
| MP2 Energy | -2282.37736678 | Eh |
| Dispersion correction | -0.086792987 | Eh |
Report data
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