GENERAL INFO
| Title: | S2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237123 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C23H22N2O5S |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196912 |
| C2 | C18 | 1.536128 |
| C2 | O3 | 1.344326 |
| O3 | N4 | 1.389821 |
| N4 | C5 | 1.279980 |
| C5 | C6 | 1.487100 |
| C5 | C12 | 1.486928 |
| C6 | C11 | 1.401117 |
| C6 | C7 | 1.399335 |
| C7 | C8 | 1.392217 |
| C7 | H32 | 1.090998 |
| C8 | C9 | 1.392944 |
| C8 | H33 | 1.091957 |
| C9 | C10 | 1.394983 |
| C9 | H34 | 1.092216 |
| C10 | C11 | 1.389784 |
| C10 | H35 | 1.092072 |
| C11 | H36 | 1.090485 |
| C12 | C13 | 1.399074 |
| C12 | C17 | 1.398509 |
| C13 | C14 | 1.390870 |
| C13 | H37 | 1.091312 |
| C14 | C15 | 1.393627 |
| C14 | H38 | 1.091814 |
| C15 | C16 | 1.393694 |
| C15 | H39 | 1.092150 |
| C16 | C17 | 1.392296 |
| C16 | H40 | 1.091862 |
| C17 | H41 | 1.090441 |
| C18 | C20 | 1.519212 |
| C18 | C19 | 1.516417 |
| C18 | O21 | 1.443319 |
| C19 | H44 | 1.098738 |
| C19 | H42 | 1.098321 |
| C19 | H43 | 1.096723 |
| C20 | H45 | 1.098633 |
| C20 | H46 | 1.098444 |
| C20 | H47 | 1.096726 |
| O21 | N22 | 1.391643 |
| N22 | S23 | 1.697297 |
| N22 | H48 | 1.025323 |
| S23 | C24 | 1.768180 |
| S23 | O31 | 1.456721 |
| S23 | O30 | 1.454504 |
| C24 | C29 | 1.393313 |
| C24 | C25 | 1.393096 |
| C25 | C26 | 1.390937 |
| C25 | H49 | 1.089369 |
| C26 | C27 | 1.394248 |
| C26 | H50 | 1.090934 |
| C27 | C28 | 1.394523 |
| C27 | H51 | 1.092010 |
| C28 | C29 | 1.390804 |
| C28 | H52 | 1.091598 |
| C29 | H53 | 1.090653 |
Solvation input
| CPCM Dielectric | -0.03602532Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1771.54287793 | Eh |
| Nuclear Repulsion | 3178.68142162 | Eh |
| Electronic Energy | -4950.22429955 | Eh |
| One Electron Energy | -8742.65770310 | Eh |
| Two Electron Energy | 3792.43340355 | Eh |
| Potential Energy | -3528.41824142 | Eh |
| Kinetic Energy | 1756.87536349 | Eh |
| Virial Ratio | 2.00834864 | |
| Dispersion correction | -0.068399228 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.19636 | -4.13831 | 3.05804 |
| y | 7.51696 | -6.99353 | 0.52343 |
| z | 8.68727 | -6.50089 | 2.18638 |
| μ [Debye] | 9.64741 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1771.54287793 | Eh |
| CPCM Dielectric | -0.03602532 | Eh |
| Nuclear Repulsion | 3178.68142162 | Eh |
| Zero point vibrational energy | 0.41813933 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.068399228 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196912 |
| C2 | C18 | 1.536128 |
| C2 | O3 | 1.344326 |
| O3 | N4 | 1.389821 |
| N4 | C5 | 1.279980 |
| C5 | C6 | 1.487100 |
| C5 | C12 | 1.486928 |
| C6 | C11 | 1.401117 |
| C6 | C7 | 1.399335 |
| C7 | C8 | 1.392217 |
| C7 | H32 | 1.090998 |
| C8 | C9 | 1.392944 |
| C8 | H33 | 1.091957 |
| C9 | C10 | 1.394983 |
| C9 | H34 | 1.092216 |
| C10 | C11 | 1.389784 |
| C10 | H35 | 1.092072 |
| C11 | H36 | 1.090485 |
| C12 | C13 | 1.399074 |
| C12 | C17 | 1.398509 |
| C13 | C14 | 1.390870 |
| C13 | H37 | 1.091312 |
| C14 | C15 | 1.393627 |
| C14 | H38 | 1.091814 |
| C15 | C16 | 1.393694 |
| C15 | H39 | 1.092150 |
| C16 | C17 | 1.392296 |
| C16 | H40 | 1.091862 |
| C17 | H41 | 1.090441 |
| C18 | C20 | 1.519212 |
| C18 | C19 | 1.516417 |
| C18 | O21 | 1.443319 |
| C19 | H44 | 1.098738 |
| C19 | H42 | 1.098321 |
| C19 | H43 | 1.096723 |
| C20 | H45 | 1.098633 |
| C20 | H46 | 1.098444 |
| C20 | H47 | 1.096726 |
| O21 | N22 | 1.391643 |
| N22 | S23 | 1.697297 |
| N22 | H48 | 1.025323 |
| S23 | C24 | 1.768180 |
| S23 | O31 | 1.456721 |
| S23 | O30 | 1.454504 |
| C24 | C29 | 1.393313 |
| C24 | C25 | 1.393096 |
| C25 | C26 | 1.390937 |
| C25 | H49 | 1.089369 |
| C26 | C27 | 1.394248 |
| C26 | H50 | 1.090934 |
| C27 | C28 | 1.394523 |
| C27 | H51 | 1.092010 |
| C28 | C29 | 1.390804 |
| C28 | H52 | 1.091598 |
| C29 | H53 | 1.090653 |
Solvation input
| CPCM Dielectric | -0.03882567Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1773.30458081 | Eh |
| Nuclear Repulsion | 3418.19132050 | Eh |
| Electronic Energy | -5191.49590132 | Eh |
| One Electron Energy | -9225.44446975 | Eh |
| Two Electron Energy | 4033.94856843 | Eh |
| Potential Energy | -3539.40131821 | Eh |
| Kinetic Energy | 1766.09673739 | Eh |
| Virial Ratio | 2.00408123 | |
| Dispersion correction | -0.068399228 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.19636 | -3.90717 | 3.28919 |
| y | 7.51696 | -6.91234 | 0.60463 |
| z | 8.68727 | -6.30613 | 2.38114 |
| μ [Debye] | 10.43506 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1773.30458081 | Eh |
| CPCM Dielectric | -0.03882567 | Eh |
| Nuclear Repulsion | 3418.1913205 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.068399228 | Eh |
Report data
This HTML file
