GENERAL INFO
| Title: | cyclosulfamuron_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428153 |
| 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 | 1.672834 |
| S1 | N8 | 1.639604 |
| S1 | O3 | 1.444330 |
| S1 | O4 | 1.441374 |
| O2 | C16 | 1.221307 |
| O5 | C23 | 1.211691 |
| O6 | C28 | 1.425387 |
| O6 | C25 | 1.319566 |
| O7 | C29 | 1.424615 |
| O7 | C26 | 1.320201 |
| N8 | C18 | 1.414216 |
| N8 | H37 | 1.018484 |
| N9 | C23 | 1.367074 |
| N9 | H48 | 1.028085 |
| N10 | C24 | 1.377860 |
| N10 | C23 | 1.376404 |
| N10 | H40 | 1.011532 |
| N11 | C25 | 1.329394 |
| N11 | C24 | 1.321940 |
| N12 | C26 | 1.325083 |
| N12 | C24 | 1.320044 |
| C13 | C14 | 1.514836 |
| C13 | C15 | 1.509960 |
| C13 | C16 | 1.476915 |
| C13 | H30 | 1.080615 |
| C14 | C15 | 1.477254 |
| C14 | H31 | 1.082606 |
| C14 | H32 | 1.081881 |
| C15 | H34 | 1.082375 |
| C15 | H33 | 1.081807 |
| C16 | C17 | 1.486203 |
| C17 | C18 | 1.404031 |
| C17 | C19 | 1.393175 |
| C18 | C20 | 1.387541 |
| C19 | C21 | 1.384713 |
| C19 | H35 | 1.081852 |
| C20 | C22 | 1.385988 |
| C20 | H36 | 1.080860 |
| C21 | C22 | 1.385971 |
| C21 | H38 | 1.081573 |
| C22 | H39 | 1.081859 |
| C25 | C27 | 1.384757 |
| C26 | C27 | 1.390362 |
| C27 | H41 | 1.080252 |
| C28 | H43 | 1.090731 |
| C28 | H42 | 1.090520 |
| C28 | H44 | 1.086801 |
| C29 | H47 | 1.090186 |
| C29 | H45 | 1.090146 |
| C29 | H46 | 1.086965 |
Solvation input
| CPCM Dielectric | -0.03938533Eh |
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 | -1782.73433550 | Eh |
| Nuclear Repulsion | 3121.70919947 | Eh |
| Electronic Energy | -4904.44353496 | Eh |
| One Electron Energy | -8649.30294511 | Eh |
| Two Electron Energy | 3744.85941014 | Eh |
| Potential Energy | -3558.89108985 | Eh |
| Kinetic Energy | 1776.15675435 | Eh |
| Virial Ratio | 2.00370327 | |
| Dispersion correction | -0.026755082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14636 | 1.02120 | 0.87484 |
| y | -15.95978 | 13.16583 | -2.79395 |
| z | 3.44722 | -2.88599 | 0.56123 |
| μ [Debye] | 7.57714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.7343355 | Eh |
| Final Single Point Energy | -1782.76109058 | |
| CPCM Dielectric | -0.03938533 | Eh |
| Nuclear Repulsion | 3121.70919947 | Eh |
| Dispersion correction | -0.026755082 | Eh |
Report data
This HTML file
