GENERAL INFO
| Title: | 8_dplno |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97619 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.398983 |
| C1 | I4 | 2.184638 |
| C1 | C6 | 1.397538 |
| C2 | C12 | 1.405013 |
| C2 | H3 | 1.086640 |
| I4 | Au5 | 2.845981 |
| Au5 | P14 | 2.272902 |
| C6 | C8 | 1.407513 |
| C6 | H7 | 1.088564 |
| C8 | C10 | 1.403347 |
| C8 | H9 | 1.090428 |
| C10 | H11 | 1.090287 |
| C10 | C12 | 1.404340 |
| C12 | H13 | 1.090559 |
| P14 | C15 | 1.838695 |
| P14 | C16 | 1.895222 |
| P14 | C17 | 1.912805 |
| C15 | C18 | 1.414556 |
| C15 | C19 | 1.425399 |
| C16 | C21 | 1.553621 |
| C16 | C20 | 1.558245 |
| C16 | C22 | 1.554382 |
| C17 | C25 | 1.555008 |
| C17 | C24 | 1.560704 |
| C17 | C23 | 1.552574 |
| C18 | H26 | 1.086968 |
| C18 | C27 | 1.399578 |
| C19 | C28 | 1.411286 |
| C19 | N29 | 1.436039 |
| C20 | C32 | 1.548270 |
| C20 | H31 | 1.100909 |
| C20 | H30 | 1.100916 |
| C21 | H35 | 1.094847 |
| C21 | C33 | 1.551693 |
| C21 | H34 | 1.099256 |
| C22 | H38 | 1.099636 |
| C22 | C36 | 1.547271 |
| C22 | H37 | 1.098906 |
| C23 | H40 | 1.098709 |
| C23 | C41 | 1.552246 |
| C23 | H39 | 1.098893 |
| C24 | H43 | 1.098564 |
| C24 | H44 | 1.095687 |
| C24 | C42 | 1.546709 |
| C25 | H46 | 1.098638 |
| C25 | H47 | 1.096524 |
| C25 | C45 | 1.549192 |
| C27 | C49 | 1.402730 |
| C27 | H48 | 1.090373 |
| C28 | H50 | 1.089474 |
| C28 | C49 | 1.399448 |
| N29 | C52 | 1.471191 |
| N29 | C51 | 1.468802 |
| C32 | C55 | 1.547274 |
| C32 | H53 | 1.101526 |
| C32 | C54 | 1.545477 |
| C33 | H56 | 1.101279 |
| C33 | C54 | 1.545068 |
| C33 | C57 | 1.547707 |
| C36 | C57 | 1.545989 |
| C36 | H58 | 1.100345 |
| C36 | C55 | 1.546149 |
| C41 | H59 | 1.101693 |
| C41 | C60 | 1.546149 |
| C41 | C61 | 1.545776 |
| C42 | C61 | 1.544718 |
| C42 | C62 | 1.547416 |
| C42 | H63 | 1.101744 |
| C45 | H64 | 1.101244 |
| C45 | C62 | 1.546495 |
| C45 | C60 | 1.546871 |
| C49 | H65 | 1.091093 |
| C51 | H68 | 1.108838 |
| C51 | H67 | 1.095363 |
| C51 | H66 | 1.098093 |
| C52 | H69 | 1.109885 |
| C52 | H70 | 1.095604 |
| C52 | H71 | 1.100166 |
| C54 | H72 | 1.102533 |
| C54 | H73 | 1.102552 |
| C55 | H75 | 1.102324 |
| C55 | H74 | 1.102002 |
| C57 | H76 | 1.102954 |
| C57 | H77 | 1.102421 |
| C60 | H79 | 1.102981 |
| C60 | H78 | 1.102533 |
| C61 | H81 | 1.102359 |
| C61 | H80 | 1.103181 |
| C62 | H83 | 1.102629 |
| C62 | H82 | 1.101733 |
| Sb84 | F86 | 1.909253 |
| Sb84 | F90 | 1.905491 |
| Sb84 | F89 | 1.926168 |
| Sb84 | F87 | 1.927301 |
| Sb84 | F88 | 1.905508 |
| Sb84 | F85 | 1.918172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2977.15453367 | Eh |
| Nuclear Repulsion | 8509.41473127 | Eh |
| Electronic Energy | -11486.56926495 | Eh |
| One Electron Energy | -21317.71289122 | Eh |
| Two Electron Energy | 9831.14362627 | Eh |
| Potential Energy | -5533.43219649 | Eh |
| Kinetic Energy | 2556.27766281 | Eh |
| Virial Ratio | 2.16464443 | |
| DLPNO-CCSD(T) CCSD Energy | -2986.02564046 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.37853094 | |
| T1 diagnostic | 0.010556767 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 431.06669 | -424.41090 | 6.65579 |
| y | 298.47586 | -298.77794 | -0.30208 |
| z | -142.68124 | 143.38191 | 0.70067 |
| μ [Debye] | 17.02847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2977.15453367 | Eh |
| Final Single Point Energy | -2986.37853094 | Eh |
| Nuclear Repulsion | 8509.41473127 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2986.02564046 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.37853094 |
Report data
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