GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq cis_Isofentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451649 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H54 | 0.967939 |
| O1 | C12 | 1.311583 |
| N2 | C8 | 1.451036 |
| N2 | C10 | 1.466546 |
| N2 | C7 | 1.450523 |
| N3 | C11 | 1.453486 |
| N3 | C12 | 1.297669 |
| N3 | C4 | 1.510592 |
| C4 | C5 | 1.538214 |
| C4 | C6 | 1.522900 |
| C4 | H26 | 1.093663 |
| C5 | C7 | 1.533315 |
| C5 | C9 | 1.526095 |
| C5 | H27 | 1.092497 |
| C6 | H28 | 1.091973 |
| C6 | C8 | 1.526097 |
| C6 | H29 | 1.090906 |
| C7 | H31 | 1.092672 |
| C7 | H30 | 1.103838 |
| C8 | H33 | 1.092301 |
| C8 | H32 | 1.103911 |
| C9 | H36 | 1.091653 |
| C9 | H35 | 1.092845 |
| C9 | H34 | 1.090119 |
| C10 | C13 | 1.515803 |
| C10 | H38 | 1.093117 |
| C10 | H37 | 1.093170 |
| C11 | C15 | 1.387739 |
| C11 | C16 | 1.385455 |
| C12 | C14 | 1.503431 |
| C13 | C17 | 1.393306 |
| C13 | C18 | 1.393312 |
| C14 | C19 | 1.526049 |
| C14 | H39 | 1.093407 |
| C14 | H40 | 1.092189 |
| C15 | H41 | 1.084950 |
| C15 | C20 | 1.387731 |
| C16 | H42 | 1.081862 |
| C16 | C21 | 1.389674 |
| C17 | H43 | 1.086082 |
| C17 | C22 | 1.389062 |
| C18 | C23 | 1.389061 |
| C18 | H44 | 1.086083 |
| C19 | H47 | 1.093731 |
| C19 | H45 | 1.089593 |
| C19 | H46 | 1.094934 |
| C20 | H48 | 1.083575 |
| C20 | C24 | 1.390058 |
| C21 | C24 | 1.389060 |
| C21 | H49 | 1.083585 |
| C22 | C25 | 1.389287 |
| C22 | H50 | 1.084478 |
| C23 | C25 | 1.389296 |
| C23 | H51 | 1.084494 |
| C24 | H52 | 1.083680 |
| C25 | H53 | 1.084221 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1041.07824734 | Eh |
| Nuclear Repulsion | 2230.13013767 | Eh |
| Electronic Energy | -3271.20838501 | Eh |
| One Electron Energy | -5818.71268728 | Eh |
| Two Electron Energy | 2547.50430227 | Eh |
| Potential Energy | -2077.82809797 | Eh |
| Kinetic Energy | 1036.74985063 | Eh |
| Virial Ratio | 2.00417497 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79975 | 3.26985 | -4.52990 |
| y | -2.81503 | 3.65767 | 0.84264 |
| z | -1.45817 | 2.53608 | 1.07791 |
| μ [Debye] | 12.02781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.07824734 | Eh |
| Dispersion correction | -0.12521855 | Eh |
| Final Single Point Energy | -1041.20731844 | Eh |
| Nuclear Repulsion | 2230.13013767 | Eh |
| Zero point vibrational energy | 0.47889042 | Eh |
| Total enthalpy | -1040.70444442 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03563092 | Eh |
| Rotational entropy | 0.01688665 | Eh |
| Translational entropy | 0.02059393 | Eh |
| Final entropy | 0.07311151 | Eh |
| Final Gibbs free energy | -1040.77755593 | Eh |
Report data
This HTML file
