GENERAL INFO
| Title: | cyclosulfamuron_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428152 |
| 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 | 1.673867 |
| S1 | N8 | 1.639090 |
| S1 | O4 | 1.444274 |
| S1 | O3 | 1.441543 |
| O2 | C16 | 1.221329 |
| O5 | C23 | 1.211757 |
| O6 | C28 | 1.425206 |
| O6 | C25 | 1.319498 |
| O7 | C29 | 1.424545 |
| O7 | C26 | 1.320140 |
| N8 | C18 | 1.414074 |
| N8 | H37 | 1.018388 |
| N9 | C23 | 1.367510 |
| N9 | H48 | 1.028279 |
| N10 | C24 | 1.377945 |
| N10 | C23 | 1.376146 |
| N10 | H40 | 1.011661 |
| N11 | C25 | 1.329559 |
| N11 | C24 | 1.322077 |
| N12 | C26 | 1.325029 |
| N12 | C24 | 1.320050 |
| C13 | C15 | 1.515095 |
| C13 | C14 | 1.509534 |
| C13 | C16 | 1.476895 |
| C13 | H30 | 1.080551 |
| C14 | C15 | 1.477285 |
| C14 | H31 | 1.082429 |
| C14 | H32 | 1.081771 |
| C15 | H34 | 1.082632 |
| C15 | H33 | 1.081909 |
| C16 | C17 | 1.486076 |
| C17 | C18 | 1.404001 |
| C17 | C19 | 1.393219 |
| C18 | C20 | 1.387534 |
| C19 | C21 | 1.384726 |
| C19 | H35 | 1.081840 |
| C20 | C22 | 1.385976 |
| C20 | H36 | 1.080823 |
| C21 | C22 | 1.385941 |
| C21 | H38 | 1.081576 |
| C22 | H39 | 1.081885 |
| C25 | C27 | 1.384801 |
| C26 | C27 | 1.390187 |
| C27 | H41 | 1.080224 |
| C28 | H43 | 1.090738 |
| C28 | H44 | 1.090564 |
| C28 | H42 | 1.086848 |
| C29 | H47 | 1.090203 |
| C29 | H46 | 1.090173 |
| C29 | H45 | 1.086968 |
Solvation input
| CPCM Dielectric | -0.03929743Eh |
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 | -1782.73419922 | Eh |
| Nuclear Repulsion | 3116.98458122 | Eh |
| Electronic Energy | -4899.71878044 | Eh |
| One Electron Energy | -8639.90051310 | Eh |
| Two Electron Energy | 3740.18173266 | Eh |
| Potential Energy | -3558.89153521 | Eh |
| Kinetic Energy | 1776.15733599 | Eh |
| Virial Ratio | 2.00370286 | |
| Dispersion correction | -0.026581758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.59488 | -0.69478 | 0.90010 |
| y | -16.01966 | 13.26722 | -2.75243 |
| z | -1.04632 | 1.57983 | 0.53351 |
| μ [Debye] | 7.48460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73419922 | Eh |
| Final Single Point Energy | -1782.76078098 | |
| CPCM Dielectric | -0.03929743 | Eh |
| Nuclear Repulsion | 3116.98458122 | Eh |
| Dispersion correction | -0.026581758 | Eh |
Report data
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