GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-orcasp 3m_cyjohnphos_6cn13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5502 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.354494 |
| Pd1 | C9 | 2.308380 |
| Pd1 | O2 | 1.987950 |
| Pd1 | O4 | 2.092350 |
| Pd1 | P27 | 2.296202 |
| O2 | H3 | 0.978008 |
| O4 | B7 | 1.569675 |
| O4 | H6 | 0.981481 |
| O5 | B7 | 1.451932 |
| O5 | H25 | 0.972027 |
| B7 | O8 | 1.442713 |
| B7 | C9 | 1.649368 |
| O8 | H26 | 0.973554 |
| C9 | C10 | 1.418501 |
| C9 | C11 | 1.442300 |
| C10 | H21 | 1.102855 |
| C10 | C14 | 1.439136 |
| C11 | C12 | 1.378581 |
| C11 | H19 | 1.100474 |
| C12 | C13 | 1.437255 |
| C12 | H20 | 1.101675 |
| C13 | C18 | 1.418288 |
| C13 | C14 | 1.440042 |
| C14 | C15 | 1.421506 |
| C15 | C16 | 1.386097 |
| C15 | H23 | 1.100338 |
| C16 | C17 | 1.428672 |
| C16 | H24 | 1.099042 |
| C17 | C83 | 1.433771 |
| C17 | C18 | 1.401102 |
| C18 | H22 | 1.099996 |
| P27 | C66 | 1.871022 |
| P27 | C28 | 1.848137 |
| P27 | C49 | 1.867028 |
| C28 | C37 | 1.424863 |
| C28 | C29 | 1.415095 |
| C29 | H30 | 1.099101 |
| C29 | C31 | 1.399633 |
| C31 | C33 | 1.402093 |
| C31 | H32 | 1.100238 |
| C33 | H34 | 1.100412 |
| C33 | C35 | 1.398505 |
| C35 | H36 | 1.100394 |
| C35 | C37 | 1.415109 |
| C37 | C38 | 1.489478 |
| C38 | C47 | 1.414496 |
| C38 | C39 | 1.410949 |
| C39 | C41 | 1.404072 |
| C39 | H40 | 1.096639 |
| C41 | C43 | 1.402526 |
| C41 | H42 | 1.100202 |
| C43 | C44 | 1.405278 |
| C43 | H46 | 1.100606 |
| C44 | C47 | 1.404129 |
| C44 | H45 | 1.099985 |
| C47 | H48 | 1.100911 |
| C49 | C50 | 1.538913 |
| C49 | H62 | 1.113036 |
| C49 | C63 | 1.537769 |
| C50 | C51 | 1.535087 |
| C50 | H61 | 1.113847 |
| C50 | H60 | 1.106633 |
| C51 | H53 | 1.112412 |
| C51 | C54 | 1.532207 |
| C51 | H52 | 1.110136 |
| C54 | C57 | 1.532760 |
| C54 | H56 | 1.113713 |
| C54 | H55 | 1.110151 |
| C57 | H59 | 1.110323 |
| C57 | H58 | 1.112831 |
| C57 | C63 | 1.537130 |
| C63 | H65 | 1.109300 |
| C63 | H64 | 1.112081 |
| C66 | H79 | 1.113871 |
| C66 | C67 | 1.539270 |
| C66 | C80 | 1.542682 |
| C67 | H77 | 1.109159 |
| C67 | C68 | 1.534714 |
| C67 | H78 | 1.107761 |
| C68 | C71 | 1.533433 |
| C68 | H69 | 1.110514 |
| C68 | H70 | 1.114573 |
| C71 | H72 | 1.110197 |
| C71 | H73 | 1.112222 |
| C71 | C74 | 1.532894 |
| C74 | H75 | 1.114131 |
| C74 | C80 | 1.534432 |
| C74 | H76 | 1.110227 |
| C80 | H81 | 1.111879 |
| C80 | H82 | 1.110021 |
| C83 | N84 | 1.174531 |
Solvation input
| CPCM Dielectric | -0.02028610Eh |
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 | -2202.42202957 | Eh |
| Nuclear Repulsion | 6154.11178365 | Eh |
| Electronic Energy | -8356.53381322 | Eh |
| One Electron Energy | -15319.39404029 | Eh |
| Two Electron Energy | 6962.86022707 | Eh |
| Potential Energy | -4317.81478156 | Eh |
| Kinetic Energy | 2115.39275199 | Eh |
| Virial Ratio | 2.04114095 | |
| MP2 Energy | -2205.94979031 | Eh |
| Dispersion correction | -0.083550561 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.38392 | -54.72808 | 2.65584 |
| y | 16.12846 | -13.85464 | 2.27382 |
| z | 43.86408 | -44.38150 | -0.51742 |
| μ [Debye] | 8.98355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.42202957 | Eh |
| CPCM Dielectric | -0.0202861 | Eh |
| Nuclear Repulsion | 6154.11178365 | Eh |
| MP2 Energy | -2205.94979031 | Eh |
| Dispersion correction | -0.083550561 | Eh |
Report data
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