GENERAL INFO
| Title: | /Stoichiometric_Na INa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486450 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57N4Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H30 | 1.096125 |
| C1 | H31 | 1.096057 |
| C1 | C6 | 1.521672 |
| C1 | C2 | 1.543884 |
| C2 | N3 | 1.450620 |
| C2 | C38 | 1.551142 |
| C2 | C39 | 1.531995 |
| N3 | C4 | 1.450563 |
| C4 | C36 | 1.551428 |
| C4 | C37 | 1.533254 |
| C4 | C5 | 1.545179 |
| C5 | H34 | 1.096014 |
| C5 | H35 | 1.096585 |
| C5 | C6 | 1.521493 |
| C6 | H33 | 1.095292 |
| C6 | H32 | 1.094482 |
| Na7 | N3 | 2.252171 |
| Na7 | N13 | 2.587102 |
| N8 | C11 | 1.460052 |
| N8 | C9 | 1.453731 |
| N8 | C10 | 1.456962 |
| C9 | H53 | 1.089569 |
| C9 | H54 | 1.102290 |
| C9 | H52 | 1.090552 |
| C10 | H49 | 1.089899 |
| C10 | H51 | 1.088808 |
| C10 | H50 | 1.101819 |
| C11 | C12 | 1.521203 |
| C11 | H60 | 1.104095 |
| C11 | H59 | 1.092414 |
| C12 | H61 | 1.102236 |
| C12 | N13 | 1.458693 |
| C12 | H62 | 1.090544 |
| N13 | C18 | 1.456418 |
| N13 | C14 | 1.459473 |
| C14 | C15 | 1.521967 |
| C14 | H57 | 1.102039 |
| C14 | H58 | 1.091000 |
| C15 | H55 | 1.092389 |
| C15 | H56 | 1.103040 |
| C15 | N16 | 1.458222 |
| N16 | C17 | 1.454339 |
| N16 | C19 | 1.456850 |
| C17 | H41 | 1.091826 |
| C17 | H40 | 1.101997 |
| C17 | H42 | 1.091416 |
| C18 | H46 | 1.101596 |
| C18 | H48 | 1.089810 |
| C18 | H47 | 1.090301 |
| C19 | H43 | 1.101921 |
| C19 | H44 | 1.088505 |
| C19 | H45 | 1.089640 |
| C20 | C21 | 1.497893 |
| C20 | H70 | 1.108748 |
| C20 | C25 | 1.499881 |
| C20 | H71 | 1.089616 |
| C21 | H72 | 1.089009 |
| C21 | C22 | 1.337092 |
| C22 | C28 | 1.500834 |
| C22 | C23 | 1.467607 |
| C23 | H76 | 1.087418 |
| C23 | C24 | 1.329669 |
| C24 | H78 | 1.083530 |
| C24 | H77 | 1.082598 |
| C25 | C26 | 1.332145 |
| C25 | H69 | 1.089817 |
| C26 | C27 | 1.503513 |
| C26 | C29 | 1.501580 |
| C27 | H68 | 1.090905 |
| C27 | H67 | 1.094292 |
| C27 | H66 | 1.094067 |
| C28 | H74 | 1.092847 |
| C28 | H73 | 1.093199 |
| C28 | H75 | 1.087771 |
| C29 | H65 | 1.087747 |
| C29 | H64 | 1.093691 |
| C29 | H63 | 1.094289 |
| C36 | H87 | 1.089295 |
| C36 | H85 | 1.093671 |
| C36 | H86 | 1.095716 |
| C37 | H88 | 1.093351 |
| C37 | H90 | 1.094186 |
| C37 | H89 | 1.090783 |
| C38 | H83 | 1.089225 |
| C38 | H84 | 1.095460 |
| C38 | H82 | 1.092357 |
| C39 | H79 | 1.092556 |
| C39 | H81 | 1.093885 |
| C39 | H80 | 1.097172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1482.63501214156918 | Eh |
| Nuclear Repulsion | 4143.28261457430381 | Eh |
| Electronic Energy | -5625.91752740062384 | Eh |
| One Electron Energy | -10264.41279247305101 | Eh |
| Two Electron Energy | 4638.49526507242717 | Eh |
| Potential Energy | -2957.96539599995594 | Eh |
| Kinetic Energy | 1475.33038385838699 | Eh |
| Virial Ratio | 2.00495118135104 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.262269866 | 2.588574872 | -1.673694994 |
| y | 3.927588810 | -2.440533692 | 1.487055119 |
| z | -2.462691888 | 5.439104833 | 2.976412945 |
| μ [Debye] | 9.466831664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1482.63501214 | Eh |
| Dispersion correction | -0.06296034 | Eh |
| Final Single Point Energy | -1482.69797624 | Eh |
| Nuclear Repulsion | 4143.28261457 | Eh |
| Zero point vibrational energy | 0.82132399 | Eh |
| Total enthalpy | -1481.83180693 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07475416 | Eh |
| Rotational entropy | 0.017535 | Eh |
| Translational entropy | 0.02107137 | Eh |
| Final entropy | 0.11336052 | Eh |
| Final Gibbs free energy | -1481.94516745 | Eh |
Report data
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