GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Sufentanil_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451595 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H31N2O2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C27 | 1.705539 |
| S1 | C19 | 1.715272 |
| O2 | C20 | 1.412410 |
| O2 | C11 | 1.397976 |
| O3 | C14 | 1.182702 |
| N4 | C12 | 1.466696 |
| N4 | C10 | 1.465382 |
| N4 | C9 | 1.467560 |
| N5 | C14 | 1.523691 |
| N5 | C13 | 1.474850 |
| N5 | C6 | 1.550821 |
| N5 | H58 | 1.051400 |
| C6 | C7 | 1.528179 |
| C6 | C8 | 1.532099 |
| C6 | C11 | 1.530587 |
| C7 | C9 | 1.538967 |
| C7 | H29 | 1.088002 |
| C7 | H28 | 1.088102 |
| C8 | H31 | 1.088203 |
| C8 | C10 | 1.535592 |
| C8 | H30 | 1.089930 |
| C9 | H33 | 1.093405 |
| C9 | H32 | 1.096821 |
| C10 | H35 | 1.098123 |
| C10 | H34 | 1.088505 |
| C11 | H37 | 1.097982 |
| C11 | H36 | 1.093904 |
| C12 | H39 | 1.095057 |
| C12 | H38 | 1.089742 |
| C12 | C15 | 1.523935 |
| C13 | C17 | 1.385705 |
| C13 | C18 | 1.384057 |
| C14 | C16 | 1.494133 |
| C15 | H40 | 1.092897 |
| C15 | C19 | 1.503431 |
| C15 | H41 | 1.093183 |
| C16 | C21 | 1.517541 |
| C16 | H42 | 1.093126 |
| C16 | H43 | 1.095575 |
| C17 | H44 | 1.081734 |
| C17 | C22 | 1.385643 |
| C18 | H45 | 1.084567 |
| C18 | C23 | 1.385515 |
| C19 | C24 | 1.365060 |
| C20 | H48 | 1.086616 |
| C20 | H46 | 1.094541 |
| C20 | H47 | 1.094932 |
| C21 | H49 | 1.088712 |
| C21 | H51 | 1.088180 |
| C21 | H50 | 1.088578 |
| C22 | H52 | 1.081583 |
| C22 | C25 | 1.387307 |
| C23 | C25 | 1.386223 |
| C23 | H53 | 1.081483 |
| C24 | H54 | 1.081414 |
| C24 | C26 | 1.421850 |
| C25 | H55 | 1.081831 |
| C26 | H56 | 1.080579 |
| C26 | C27 | 1.359130 |
| C27 | H57 | 1.077988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.93783969 | Eh |
| Nuclear Repulsion | 2987.48099293 | Eh |
| Electronic Energy | -4502.41883262 | Eh |
| One Electron Energy | -7983.44551196 | Eh |
| Two Electron Energy | 3481.02667934 | Eh |
| Potential Energy | -3023.89470656 | Eh |
| Kinetic Energy | 1508.95686686 | Eh |
| Virial Ratio | 2.00396365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.35197 | 11.90129 | -0.45068 |
| y | 8.50575 | -8.64451 | -0.13876 |
| z | -2.12850 | 1.87166 | -0.25685 |
| μ [Debye] | 1.36487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.93783969 | Eh |
| Dispersion correction | -0.04113291 | Eh |
| Final Single Point Energy | -1515.04983359 | Eh |
| Nuclear Repulsion | 2987.48099293 | Eh |
| Zero point vibrational energy | 0.50660052 | Eh |
| Total enthalpy | -1514.51582504 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04200266 | Eh |
| Rotational entropy | 0.01681888 | Eh |
| Translational entropy | 0.02078987 | Eh |
| Final entropy | 0.07961141 | Eh |
| Final Gibbs free energy | -1514.59543645 | Eh |
Report data
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