GENERAL INFO
| Title: | cyclosulfamuron_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428146 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.668398 |
| S1 | N8 | 1.640048 |
| S1 | O3 | 1.444896 |
| S1 | O4 | 1.441742 |
| O2 | C16 | 1.220720 |
| O5 | C23 | 1.211967 |
| O6 | C28 | 1.425596 |
| O6 | C25 | 1.319347 |
| O7 | C29 | 1.424710 |
| O7 | C26 | 1.320070 |
| N8 | C18 | 1.413315 |
| N8 | H37 | 1.017881 |
| N9 | C23 | 1.366668 |
| N9 | H48 | 1.029398 |
| N10 | C24 | 1.378017 |
| N10 | C23 | 1.376640 |
| N10 | H40 | 1.011573 |
| N11 | C25 | 1.329351 |
| N11 | C24 | 1.322224 |
| N12 | C26 | 1.325330 |
| N12 | C24 | 1.319906 |
| C13 | C14 | 1.516860 |
| C13 | C15 | 1.505688 |
| C13 | C16 | 1.477571 |
| C13 | H30 | 1.080900 |
| C14 | C15 | 1.478505 |
| C14 | H31 | 1.082602 |
| C14 | H32 | 1.081948 |
| C15 | H34 | 1.082327 |
| C15 | H33 | 1.081968 |
| C16 | C17 | 1.486793 |
| C17 | C18 | 1.403531 |
| C17 | C19 | 1.393729 |
| C18 | C20 | 1.388097 |
| C19 | C21 | 1.384493 |
| C19 | H35 | 1.081836 |
| C20 | C22 | 1.385707 |
| C20 | H36 | 1.081083 |
| C21 | C22 | 1.386199 |
| C21 | H38 | 1.081576 |
| C22 | H39 | 1.081918 |
| C25 | C27 | 1.384303 |
| C26 | C27 | 1.390401 |
| C27 | H41 | 1.080246 |
| C28 | H42 | 1.090784 |
| C28 | H44 | 1.090563 |
| C28 | H43 | 1.086798 |
| C29 | H46 | 1.090182 |
| C29 | H47 | 1.090111 |
| C29 | H45 | 1.086944 |
Solvation input
| CPCM Dielectric | -0.03967883Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.73454025 | Eh |
| Nuclear Repulsion | 3120.43945164 | Eh |
| Electronic Energy | -4903.17399189 | Eh |
| One Electron Energy | -8646.83820044 | Eh |
| Two Electron Energy | 3743.66420855 | Eh |
| Potential Energy | -3558.88892646 | Eh |
| Kinetic Energy | 1776.15438622 | Eh |
| Virial Ratio | 2.00370472 | |
| Dispersion correction | -0.026771060 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.11057 | 1.78246 | 0.67188 |
| y | -15.80030 | 13.14886 | -2.65144 |
| z | 4.08094 | -3.26861 | 0.81233 |
| μ [Debye] | 7.25257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73454025 | Eh |
| Final Single Point Energy | -1782.76131131 | |
| CPCM Dielectric | -0.03967883 | Eh |
| Nuclear Repulsion | 3120.43945164 | Eh |
| Dispersion correction | -0.026771060 | Eh |
Report data
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