GENERAL INFO
| Title: | /Bare_ion/O-prot/CCSDT Sufentanil_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451664 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H31N2O2S |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.724950 |
| S1 | C27 | 1.710097 |
| O2 | C20 | 1.424457 |
| O2 | C11 | 1.416268 |
| O3 | C14 | 1.286892 |
| O3 | H58 | 1.012585 |
| N4 | C9 | 1.440425 |
| N4 | C12 | 1.452176 |
| N4 | C10 | 1.443189 |
| N5 | C13 | 1.450580 |
| N5 | C14 | 1.316255 |
| N5 | C6 | 1.529579 |
| C6 | C11 | 1.534941 |
| C6 | C8 | 1.536573 |
| C6 | C7 | 1.539528 |
| C7 | H29 | 1.086212 |
| C7 | C9 | 1.527335 |
| C7 | H28 | 1.092680 |
| C8 | C10 | 1.522130 |
| C8 | H30 | 1.091053 |
| C8 | H31 | 1.089040 |
| C9 | H33 | 1.089922 |
| C9 | H32 | 1.104404 |
| C10 | H34 | 1.089676 |
| C10 | H35 | 1.104581 |
| C11 | H37 | 1.096536 |
| C11 | H36 | 1.090434 |
| C12 | H39 | 1.090940 |
| C12 | H38 | 1.099540 |
| C12 | C15 | 1.527451 |
| C13 | C17 | 1.386477 |
| C13 | C18 | 1.383594 |
| C14 | C16 | 1.496542 |
| C15 | H40 | 1.093830 |
| C15 | H41 | 1.091231 |
| C15 | C19 | 1.499724 |
| C16 | C21 | 1.532637 |
| C16 | H43 | 1.084836 |
| C16 | H42 | 1.090052 |
| C17 | H44 | 1.082649 |
| C17 | C22 | 1.384829 |
| C18 | H45 | 1.082912 |
| C18 | C23 | 1.387084 |
| C19 | C24 | 1.361368 |
| C20 | H48 | 1.092463 |
| C20 | H47 | 1.091020 |
| C20 | H46 | 1.086020 |
| C21 | H49 | 1.089771 |
| C21 | H50 | 1.087852 |
| C21 | H51 | 1.089015 |
| C22 | H52 | 1.081790 |
| C22 | C25 | 1.388108 |
| C23 | C25 | 1.386111 |
| C23 | H53 | 1.081739 |
| C24 | H54 | 1.081516 |
| C24 | C26 | 1.422122 |
| C25 | H55 | 1.081802 |
| C26 | C27 | 1.356175 |
| C26 | H56 | 1.080268 |
| C27 | H57 | 1.078258 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1507.49159602 | Eh |
| Nuclear Repulsion | 2861.84522415 | Eh |
| Electronic Energy | -4369.33682018 | Eh |
| One Electron Energy | -7730.60659824 | Eh |
| Two Electron Energy | 3361.26977807 | Eh |
| Potential Energy | -3014.21638261 | Eh |
| Kinetic Energy | 1506.72478658 | Eh |
| Virial Ratio | 2.00050892 | |
| DLPNO-CCSD(T) CCSD Energy | -1512.30752368 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1512.52354886 | |
| T1 diagnostic | 0.010529638 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.68627 | -9.49699 | 3.18928 |
| y | -10.96474 | 10.37729 | -0.58746 |
| z | 4.36830 | -3.75092 | 0.61738 |
| μ [Debye] | 8.39092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1507.49159602 | Eh |
| Final Single Point Energy | -1512.52354886 | Eh |
| Nuclear Repulsion | 2861.84522415 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1512.30752368 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1512.52354886 |
Report data
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