GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-84-lig 3n-tbuxphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/843 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C36 | 1.926123 |
| P1 | C2 | 1.869390 |
| P1 | C23 | 1.941754 |
| C2 | C3 | 1.429683 |
| C2 | C21 | 1.413806 |
| C3 | C15 | 1.413072 |
| C3 | C4 | 1.504133 |
| C4 | C13 | 1.422901 |
| C4 | C5 | 1.423763 |
| C5 | C6 | 1.408567 |
| C5 | C12 | 1.529294 |
| C6 | H7 | 1.101370 |
| C6 | C8 | 1.401985 |
| C8 | C9 | 1.521863 |
| C8 | C10 | 1.405257 |
| C9 | H68 | 1.112289 |
| C9 | C69 | 1.537823 |
| C9 | C67 | 1.538303 |
| C10 | C13 | 1.403574 |
| C10 | H11 | 1.100829 |
| C12 | C50 | 1.538586 |
| C12 | C49 | 1.541658 |
| C12 | H51 | 1.110699 |
| C13 | C14 | 1.523299 |
| C14 | H59 | 1.107748 |
| C14 | C60 | 1.533845 |
| C14 | C58 | 1.539793 |
| C15 | H16 | 1.100100 |
| C15 | C17 | 1.400445 |
| C17 | H18 | 1.100682 |
| C17 | C19 | 1.401343 |
| C19 | C21 | 1.401425 |
| C19 | H20 | 1.100768 |
| C21 | H22 | 1.097809 |
| C23 | C24 | 1.545712 |
| C23 | C32 | 1.536694 |
| C23 | C28 | 1.539845 |
| C24 | H25 | 1.106891 |
| C24 | H26 | 1.108048 |
| C24 | H27 | 1.111787 |
| C28 | H29 | 1.111454 |
| C28 | H31 | 1.107389 |
| C28 | H30 | 1.106608 |
| C32 | H35 | 1.106774 |
| C32 | H34 | 1.112381 |
| C32 | H33 | 1.106682 |
| C36 | C37 | 1.537926 |
| C36 | C45 | 1.534685 |
| C36 | C41 | 1.538566 |
| C37 | H39 | 1.111520 |
| C37 | H38 | 1.107673 |
| C37 | H40 | 1.109310 |
| C41 | H42 | 1.108430 |
| C41 | H44 | 1.111795 |
| C41 | H43 | 1.105657 |
| C45 | H46 | 1.112435 |
| C45 | H48 | 1.105220 |
| C45 | H47 | 1.107584 |
| C49 | H52 | 1.106186 |
| C49 | H54 | 1.109775 |
| C49 | H53 | 1.109844 |
| C50 | H57 | 1.106442 |
| C50 | H56 | 1.109300 |
| C50 | H55 | 1.109024 |
| C58 | H63 | 1.110073 |
| C58 | H61 | 1.108557 |
| C58 | H62 | 1.109928 |
| C60 | H65 | 1.108430 |
| C60 | H64 | 1.109550 |
| C60 | H66 | 1.109582 |
| C67 | H71 | 1.108311 |
| C67 | H70 | 1.109926 |
| C67 | H72 | 1.109686 |
| C69 | H74 | 1.108353 |
| C69 | H73 | 1.109586 |
| C69 | H75 | 1.109902 |
Solvation input
| CPCM Dielectric | -0.01001214Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1469.50736023 | Eh |
| Nuclear Repulsion | 3448.16212104 | Eh |
| Electronic Energy | -4917.66948127 | Eh |
| One Electron Energy | -8863.51497574 | Eh |
| Two Electron Energy | 3945.84549446 | Eh |
| Potential Energy | -2933.39703529 | Eh |
| Kinetic Energy | 1463.88967506 | Eh |
| Virial Ratio | 2.00383751 | |
| MP2 Energy | -1471.82286653 | Eh |
| Dispersion correction | -0.059990114 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.64675 | -2.17397 | -0.52722 |
| y | 7.51361 | -7.64832 | -0.13471 |
| z | 9.84197 | -10.02544 | -0.18347 |
| μ [Debye] | 1.45963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1469.50736023 | Eh |
| CPCM Dielectric | -0.01001214 | Eh |
| Nuclear Repulsion | 3448.16212104 | Eh |
| MP2 Energy | -1471.82286653 | Eh |
| Dispersion correction | -0.059990114 | Eh |
Report data
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