GENERAL INFO
| Title: | cyclosulfamuron_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428162 |
| 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 | 1.662621 |
| S1 | N8 | 1.639955 |
| S1 | O4 | 1.445626 |
| S1 | O3 | 1.442608 |
| O2 | C16 | 1.222952 |
| O5 | C23 | 1.211343 |
| O6 | C28 | 1.425506 |
| O6 | C25 | 1.319530 |
| O7 | C29 | 1.424548 |
| O7 | C26 | 1.319779 |
| N8 | C18 | 1.403010 |
| N8 | H37 | 1.021270 |
| N9 | C23 | 1.369671 |
| N9 | H48 | 1.030340 |
| N10 | C24 | 1.378499 |
| N10 | C23 | 1.376964 |
| N10 | H40 | 1.011736 |
| N11 | C25 | 1.329239 |
| N11 | C24 | 1.322334 |
| N12 | C26 | 1.325564 |
| N12 | C24 | 1.319658 |
| C13 | C15 | 1.513553 |
| C13 | C14 | 1.512642 |
| C13 | C16 | 1.475233 |
| C13 | H30 | 1.080339 |
| C14 | C15 | 1.476275 |
| C14 | H31 | 1.082541 |
| C14 | H32 | 1.081877 |
| C15 | H34 | 1.081961 |
| C15 | H33 | 1.081822 |
| C16 | C17 | 1.486537 |
| C17 | C18 | 1.408897 |
| C17 | C19 | 1.395050 |
| C18 | C20 | 1.390656 |
| C19 | C21 | 1.383132 |
| C19 | H35 | 1.081553 |
| C20 | C22 | 1.384689 |
| C20 | H36 | 1.081046 |
| C21 | C22 | 1.386654 |
| C21 | H38 | 1.081365 |
| C22 | H39 | 1.081912 |
| C25 | C27 | 1.384147 |
| C26 | C27 | 1.390625 |
| C27 | H41 | 1.080224 |
| C28 | H44 | 1.090706 |
| C28 | H43 | 1.090652 |
| C28 | H42 | 1.086786 |
| C29 | H45 | 1.090227 |
| C29 | H46 | 1.090031 |
| C29 | H47 | 1.086972 |
Solvation input
| CPCM Dielectric | -0.04005030Eh |
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 | -1782.73725577 | Eh |
| Nuclear Repulsion | 3121.49638398 | Eh |
| Electronic Energy | -4904.23363975 | Eh |
| One Electron Energy | -8648.32093451 | Eh |
| Two Electron Energy | 3744.08729476 | Eh |
| Potential Energy | -3558.89540538 | Eh |
| Kinetic Energy | 1776.15814960 | Eh |
| Virial Ratio | 2.00370412 | |
| Dispersion correction | -0.026391193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.90340 | -0.60788 | 3.29552 |
| y | -15.27368 | 12.69563 | -2.57805 |
| z | -5.25191 | 3.57855 | -1.67336 |
| μ [Debye] | 11.45417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73725577 | Eh |
| Final Single Point Energy | -1782.76364697 | |
| CPCM Dielectric | -0.0400503 | Eh |
| Nuclear Repulsion | 3121.49638398 | Eh |
| Dispersion correction | -0.026391193 | Eh |
Report data
This HTML file
