GENERAL INFO
| Title: | 4_H-_at_carbon_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305280 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H45N3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.455259 |
| C1 | H27 | 1.098938 |
| C1 | H28 | 1.088886 |
| C1 | H29 | 1.085341 |
| N2 | C26 | 1.452839 |
| N2 | C3 | 1.438198 |
| C3 | N4 | 1.480102 |
| C3 | N23 | 1.428279 |
| C3 | H30 | 1.104725 |
| N4 | C9 | 1.375542 |
| N4 | C5 | 1.368861 |
| C5 | C6 | 1.339055 |
| C5 | H31 | 1.082355 |
| C6 | C7 | 1.499894 |
| C6 | H32 | 1.081045 |
| C7 | P10 | 1.854630 |
| C7 | C8 | 1.500657 |
| C7 | H33 | 1.098153 |
| C8 | C9 | 1.337756 |
| C8 | H34 | 1.081257 |
| C9 | H35 | 1.080931 |
| P10 | C15 | 1.815602 |
| P10 | C11 | 1.814678 |
| P10 | C19 | 1.812712 |
| C11 | C12 | 1.529559 |
| C11 | H37 | 1.093726 |
| C11 | H36 | 1.092757 |
| C12 | C13 | 1.527649 |
| C12 | H38 | 1.094537 |
| C12 | H39 | 1.092919 |
| C13 | C14 | 1.522084 |
| C13 | H41 | 1.093280 |
| C13 | H40 | 1.091513 |
| C14 | H43 | 1.091441 |
| C14 | H44 | 1.090927 |
| C14 | H42 | 1.088900 |
| C15 | C16 | 1.529264 |
| C15 | H45 | 1.095008 |
| C15 | H46 | 1.093655 |
| C16 | C17 | 1.524671 |
| C16 | H47 | 1.093438 |
| C16 | H48 | 1.092231 |
| C17 | C18 | 1.521064 |
| C17 | H49 | 1.093830 |
| C17 | H50 | 1.093722 |
| C18 | H51 | 1.090994 |
| C18 | H52 | 1.090529 |
| C18 | H53 | 1.088825 |
| C19 | C20 | 1.530036 |
| C19 | H55 | 1.093740 |
| C19 | H54 | 1.092910 |
| C20 | C21 | 1.527097 |
| C20 | H57 | 1.094038 |
| C20 | H56 | 1.093529 |
| C21 | C22 | 1.521902 |
| C21 | H58 | 1.093412 |
| C21 | H59 | 1.091742 |
| C22 | H62 | 1.091467 |
| C22 | H60 | 1.090848 |
| C22 | H61 | 1.088845 |
| N23 | C25 | 1.444700 |
| N23 | C24 | 1.440320 |
| C24 | H65 | 1.102168 |
| C24 | H63 | 1.090794 |
| C24 | H64 | 1.089842 |
| C25 | H68 | 1.100606 |
| C25 | H66 | 1.090400 |
| C25 | H67 | 1.088561 |
| C26 | H71 | 1.100120 |
| C26 | H69 | 1.088684 |
| C26 | H70 | 1.088516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1368.27119171 | Eh |
| Nuclear Repulsion | 2845.10942453 | Eh |
| Electronic Energy | -4213.38061624 | Eh |
| One Electron Energy | -7496.64375438 | Eh |
| Two Electron Energy | 3283.26313814 | Eh |
| Potential Energy | -2727.45447699 | Eh |
| Kinetic Energy | 1359.18328528 | Eh |
| Virial Ratio | 2.00668630 | |
| Dispersion correction | -0.054385666 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.98560 | 13.65009 | -1.33550 |
| y | -5.88454 | 6.24475 | 0.36021 |
| z | 3.04206 | -3.54049 | -0.49843 |
| μ [Debye] | 3.73718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1368.27119171 | Eh |
| Final Single Point Energy | -1368.2039252 | |
| Nuclear Repulsion | 2845.10942453 | Eh |
| Dispersion correction | -0.054385666 | Eh |
Report data
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