GENERAL INFO
| Title: | cyclosulfamuron_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428140 |
| 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 | 1.669450 |
| S1 | N8 | 1.639193 |
| S1 | O3 | 1.444645 |
| S1 | O4 | 1.441542 |
| O2 | C16 | 1.223753 |
| O5 | C23 | 1.211199 |
| O6 | C28 | 1.425515 |
| O6 | C25 | 1.319649 |
| O7 | C29 | 1.424772 |
| O7 | C26 | 1.320209 |
| N8 | C18 | 1.409017 |
| N8 | H37 | 1.022192 |
| N9 | C23 | 1.368076 |
| N9 | H48 | 1.029425 |
| N10 | C24 | 1.377693 |
| N10 | C23 | 1.376744 |
| N10 | H40 | 1.011587 |
| N11 | C25 | 1.329234 |
| N11 | C24 | 1.322331 |
| N12 | C26 | 1.325226 |
| N12 | C24 | 1.320065 |
| C13 | C14 | 1.518528 |
| C13 | C15 | 1.505584 |
| C13 | C16 | 1.478464 |
| C13 | H30 | 1.080798 |
| C14 | C15 | 1.478605 |
| C14 | H31 | 1.082653 |
| C14 | H32 | 1.081976 |
| C15 | H34 | 1.082103 |
| C15 | H33 | 1.081941 |
| C16 | C17 | 1.484228 |
| C17 | C18 | 1.407764 |
| C17 | C19 | 1.396009 |
| C18 | C20 | 1.389344 |
| C19 | C21 | 1.382393 |
| C19 | H35 | 1.081276 |
| C20 | C22 | 1.384390 |
| C20 | H36 | 1.079631 |
| C21 | C22 | 1.386766 |
| C21 | H38 | 1.081400 |
| C22 | H39 | 1.082077 |
| C25 | C27 | 1.384537 |
| C26 | C27 | 1.390461 |
| C27 | H41 | 1.080257 |
| C28 | H43 | 1.090750 |
| C28 | H42 | 1.090597 |
| C28 | H44 | 1.086792 |
| C29 | H46 | 1.090200 |
| C29 | H47 | 1.090143 |
| C29 | H45 | 1.087024 |
Solvation input
| CPCM Dielectric | -0.03899153Eh |
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 | -1782.73485641 | Eh |
| Nuclear Repulsion | 3085.67922395 | Eh |
| Electronic Energy | -4868.41408036 | Eh |
| One Electron Energy | -8577.25883815 | Eh |
| Two Electron Energy | 3708.84475779 | Eh |
| Potential Energy | -3558.88853086 | Eh |
| Kinetic Energy | 1776.15367444 | Eh |
| Virial Ratio | 2.00370530 | |
| Dispersion correction | -0.025252454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.85083 | 3.61328 | 0.76246 |
| y | -16.30599 | 13.33668 | -2.96931 |
| z | 4.20781 | -3.57725 | 0.63055 |
| μ [Debye] | 7.95536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73485641 | Eh |
| Final Single Point Energy | -1782.76010886 | |
| CPCM Dielectric | -0.03899153 | Eh |
| Nuclear Repulsion | 3085.67922395 | Eh |
| Dispersion correction | -0.025252454 | Eh |
Report data
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