GENERAL INFO
| Title: | /benchmarking/DLPNO-CCSDT-cc-pVTZ dppf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29601 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C34H28FeP2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C32 | 2.071913 |
| Fe1 | C30 | 2.071056 |
| Fe1 | C40 | 2.068950 |
| Fe1 | C38 | 2.065571 |
| Fe1 | C4 | 2.065459 |
| Fe1 | C42 | 2.063764 |
| Fe1 | C28 | 2.062881 |
| Fe1 | C5 | 2.059744 |
| Fe1 | C36 | 2.056807 |
| Fe1 | C34 | 2.054601 |
| P2 | C44 | 1.853062 |
| P2 | C55 | 1.853004 |
| P2 | C4 | 1.833742 |
| P3 | C6 | 1.856084 |
| P3 | C17 | 1.852772 |
| P3 | C5 | 1.828849 |
| C4 | C42 | 1.437484 |
| C4 | C36 | 1.436685 |
| C5 | C34 | 1.438246 |
| C5 | C28 | 1.436739 |
| C6 | C15 | 1.403904 |
| C6 | C7 | 1.403471 |
| C7 | C9 | 1.395987 |
| C7 | H8 | 1.085874 |
| C9 | C11 | 1.396943 |
| C9 | H10 | 1.087200 |
| C11 | C13 | 1.396877 |
| C11 | H12 | 1.087007 |
| C13 | C15 | 1.396105 |
| C13 | H14 | 1.086971 |
| C15 | H16 | 1.086911 |
| C17 | C26 | 1.405281 |
| C17 | C18 | 1.403123 |
| C18 | C20 | 1.397352 |
| C18 | H19 | 1.085763 |
| C20 | C22 | 1.395888 |
| C20 | H21 | 1.087172 |
| C22 | C24 | 1.397551 |
| C22 | H23 | 1.086825 |
| C24 | C26 | 1.394496 |
| C24 | H25 | 1.086989 |
| C26 | H27 | 1.088037 |
| C28 | C30 | 1.425484 |
| C28 | H29 | 1.081210 |
| C30 | C32 | 1.426575 |
| C30 | H31 | 1.080072 |
| C32 | C34 | 1.424546 |
| C32 | H33 | 1.082155 |
| C34 | H35 | 1.082473 |
| C36 | C38 | 1.424880 |
| C36 | H37 | 1.079479 |
| C38 | C40 | 1.427582 |
| C38 | H39 | 1.082093 |
| C40 | C42 | 1.424747 |
| C40 | H41 | 1.082092 |
| C42 | H43 | 1.082313 |
| C44 | C53 | 1.405727 |
| C44 | C45 | 1.403675 |
| C45 | C47 | 1.396652 |
| C45 | H46 | 1.086154 |
| C47 | C49 | 1.395819 |
| C47 | H48 | 1.087179 |
| C49 | C51 | 1.397250 |
| C49 | H50 | 1.086761 |
| C51 | C53 | 1.394696 |
| C51 | H52 | 1.087135 |
| C53 | H54 | 1.087166 |
| C55 | C64 | 1.404400 |
| C55 | C56 | 1.402643 |
| C56 | C58 | 1.397376 |
| C56 | H57 | 1.087539 |
| C58 | C60 | 1.395432 |
| C58 | H59 | 1.086864 |
| C60 | C62 | 1.398166 |
| C60 | H61 | 1.086872 |
| C62 | C64 | 1.394123 |
| C62 | H63 | 1.084654 |
| C64 | H65 | 1.085514 |
Solvation input
| CPCM Dielectric | -0.01636897Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 1.9400 |
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3248.06564033 | Eh |
| Nuclear Repulsion | 5024.26121747 | Eh |
| Electronic Energy | -8272.32685779 | Eh |
| One Electron Energy | -14471.94925925 | Eh |
| Two Electron Energy | 6199.62240145 | Eh |
| Potential Energy | -6494.34367491 | Eh |
| Kinetic Energy | 3246.27803458 | Eh |
| Virial Ratio | 2.00055066 | |
| DLPNO-CCSD(T) CCSD Energy | -3254.55606183 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -3254.89532881 | |
| T1 diagnostic | 0.019613569 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.78097 | 2.36639 | -0.41458 |
| y | 7.22788 | -6.93475 | 0.29312 |
| z | 19.53734 | -18.77238 | 0.76496 |
| μ [Debye] | 2.33370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3248.06564033 | Eh |
| CPCM Dielectric | -0.01636897 | Eh |
| Nuclear Repulsion | 5024.26121747 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -3254.55606183 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -3254.89532881 |
Report data
This HTML file
