GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-13-t1 9a-cbujohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/662 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.093107 |
| Pd1 | C9 | 2.304018 |
| Pd1 | C10 | 2.351712 |
| Pd1 | O2 | 1.989442 |
| Pd1 | P28 | 2.282772 |
| O2 | H3 | 0.978721 |
| O4 | H6 | 0.981166 |
| O4 | B7 | 1.575390 |
| O5 | B7 | 1.453534 |
| O5 | H26 | 0.972010 |
| B7 | O8 | 1.441204 |
| B7 | C9 | 1.649087 |
| O8 | H27 | 0.973602 |
| C9 | C10 | 1.418509 |
| C9 | C11 | 1.442177 |
| C10 | C14 | 1.441654 |
| C10 | H21 | 1.103187 |
| C11 | H19 | 1.100422 |
| C11 | C12 | 1.379205 |
| C12 | H20 | 1.102135 |
| C12 | C13 | 1.436281 |
| C13 | C18 | 1.423290 |
| C13 | C14 | 1.439578 |
| C14 | C15 | 1.420687 |
| C15 | C16 | 1.390923 |
| C15 | H24 | 1.100767 |
| C16 | H25 | 1.100619 |
| C16 | C17 | 1.417732 |
| C17 | H22 | 1.100541 |
| C17 | C18 | 1.390257 |
| C18 | H23 | 1.101373 |
| P28 | C50 | 1.844785 |
| P28 | C61 | 1.849086 |
| P28 | C29 | 1.844337 |
| C29 | C38 | 1.425720 |
| C29 | C30 | 1.413912 |
| C30 | H31 | 1.099376 |
| C30 | C32 | 1.400219 |
| C32 | C34 | 1.402204 |
| C32 | H33 | 1.100290 |
| C34 | C36 | 1.398887 |
| C34 | H35 | 1.100464 |
| C36 | H37 | 1.100402 |
| C36 | C38 | 1.414557 |
| C38 | C39 | 1.487807 |
| C39 | C40 | 1.414765 |
| C39 | C48 | 1.412302 |
| C40 | H41 | 1.101060 |
| C40 | C42 | 1.403347 |
| C42 | H43 | 1.100042 |
| C42 | C44 | 1.405022 |
| C44 | C45 | 1.402246 |
| C44 | H47 | 1.100680 |
| C45 | C48 | 1.404336 |
| C45 | H46 | 1.099863 |
| C48 | H49 | 1.097131 |
| C50 | H60 | 1.110838 |
| C50 | C57 | 1.553067 |
| C50 | C51 | 1.551418 |
| C51 | H52 | 1.109955 |
| C51 | H56 | 1.107071 |
| C51 | C53 | 1.551017 |
| C53 | H54 | 1.108099 |
| C53 | H55 | 1.108070 |
| C53 | C57 | 1.551229 |
| C57 | H58 | 1.109472 |
| C57 | H59 | 1.108061 |
| C61 | C68 | 1.557888 |
| C61 | H71 | 1.110127 |
| C61 | C62 | 1.555456 |
| C62 | H67 | 1.108033 |
| C62 | C64 | 1.552264 |
| C62 | H63 | 1.107440 |
| C64 | H65 | 1.106692 |
| C64 | H66 | 1.108541 |
| C64 | C68 | 1.551636 |
| C68 | H70 | 1.107883 |
| C68 | H69 | 1.109404 |
Solvation input
| CPCM Dielectric | -0.01665877Eh |
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 | -1953.63353222 | Eh |
| Nuclear Repulsion | 4949.22808339 | Eh |
| Electronic Energy | -6902.86161560 | Eh |
| One Electron Energy | -12581.58582426 | Eh |
| Two Electron Energy | 5678.72420866 | Eh |
| Potential Energy | -3821.33902031 | Eh |
| Kinetic Energy | 1867.70548809 | Eh |
| Virial Ratio | 2.04600728 | |
| MP2 Energy | -1956.69210026 | Eh |
| Dispersion correction | -0.071741280 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.32475 | -40.95305 | 1.37171 |
| y | -15.35403 | 14.31230 | -1.04173 |
| z | 14.52425 | -13.91870 | 0.60555 |
| μ [Debye] | 4.64077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.63353222 | Eh |
| CPCM Dielectric | -0.01665877 | Eh |
| Nuclear Repulsion | 4949.22808339 | Eh |
| MP2 Energy | -1956.69210026 | Eh |
| Dispersion correction | -0.071741280 | Eh |
Report data
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