GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-99-lig/3v-tbudavephos-99-lig-orcasp 3v-tbudavephos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3658 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H32NP |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.865521 |
| P1 | C23 | 1.930999 |
| P1 | C36 | 1.936206 |
| C2 | C3 | 1.425556 |
| C2 | C21 | 1.412351 |
| C3 | C4 | 1.494662 |
| C3 | C15 | 1.413671 |
| C4 | C13 | 1.407988 |
| C4 | C5 | 1.429187 |
| C5 | C6 | 1.414136 |
| C5 | N12 | 1.410848 |
| C6 | H7 | 1.098072 |
| C6 | C8 | 1.401721 |
| C8 | C10 | 1.400664 |
| C8 | H9 | 1.100991 |
| C10 | H11 | 1.099941 |
| C10 | C13 | 1.402507 |
| N12 | C50 | 1.447885 |
| N12 | C49 | 1.455974 |
| C13 | H14 | 1.101099 |
| C15 | C17 | 1.400779 |
| C15 | H16 | 1.101137 |
| C17 | H18 | 1.100720 |
| C17 | C19 | 1.402094 |
| C19 | C21 | 1.402467 |
| C19 | H20 | 1.100795 |
| C21 | H22 | 1.098177 |
| C23 | C32 | 1.534275 |
| C23 | C24 | 1.538827 |
| C23 | C28 | 1.541850 |
| C24 | H26 | 1.111625 |
| C24 | H25 | 1.109501 |
| C24 | H27 | 1.108058 |
| C28 | H30 | 1.108014 |
| C28 | H31 | 1.108362 |
| C28 | H29 | 1.111845 |
| C32 | H35 | 1.107482 |
| C32 | H33 | 1.105388 |
| C32 | H34 | 1.112612 |
| C36 | C37 | 1.539673 |
| C36 | C45 | 1.544965 |
| C36 | C41 | 1.535806 |
| C37 | H40 | 1.107295 |
| C37 | H38 | 1.111599 |
| C37 | H39 | 1.106712 |
| C41 | H42 | 1.106853 |
| C41 | H43 | 1.107091 |
| C41 | H44 | 1.112571 |
| C45 | H47 | 1.107515 |
| C45 | H46 | 1.111995 |
| C45 | H48 | 1.108255 |
| C49 | H52 | 1.104126 |
| C49 | H53 | 1.118792 |
| C49 | H51 | 1.109962 |
| C50 | H55 | 1.107300 |
| C50 | H56 | 1.109534 |
| C50 | H54 | 1.119986 |
Solvation input
| CPCM Dielectric | -0.00915848Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1250.45018615 | Eh |
| Nuclear Repulsion | 2432.95799033 | Eh |
| Electronic Energy | -3683.40817647 | Eh |
| One Electron Energy | -6544.52655235 | Eh |
| Two Electron Energy | 2861.11837587 | Eh |
| Potential Energy | -2496.36920310 | Eh |
| Kinetic Energy | 1245.91901696 | Eh |
| Virial Ratio | 2.00363681 | |
| MP2 Energy | -1252.29127902 | Eh |
| Dispersion correction | -0.046359993 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.48761 | 17.13522 | -0.35239 |
| y | 8.98473 | -9.13851 | -0.15377 |
| z | -1.02795 | 0.58967 | -0.43828 |
| μ [Debye] | 1.48193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1250.45018615 | Eh |
| CPCM Dielectric | -0.00915848 | Eh |
| Nuclear Repulsion | 2432.95799033 | Eh |
| MP2 Energy | -1252.29127902 | Eh |
| Dispersion correction | -0.046359993 | Eh |
Report data
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