GENERAL INFO
| Title: | tolpyralate_CONF948_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376083 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.780858 |
| S1 | O4 | 1.462003 |
| S1 | O5 | 1.461468 |
| S1 | C25 | 1.775835 |
| O2 | C26 | 1.430997 |
| O2 | C16 | 1.350871 |
| O3 | C27 | 1.422892 |
| O3 | C21 | 1.336913 |
| O6 | C18 | 1.216459 |
| O7 | C32 | 1.335782 |
| O7 | C27 | 1.415063 |
| O8 | C31 | 1.405223 |
| O8 | C29 | 1.404607 |
| O9 | C32 | 1.311881 |
| O9 | C33 | 1.430830 |
| O10 | C32 | 1.200662 |
| N11 | C23 | 1.453563 |
| N11 | C21 | 1.338876 |
| N11 | N12 | 1.340341 |
| N12 | C24 | 1.308411 |
| C13 | C14 | 1.397027 |
| C13 | C16 | 1.397132 |
| C13 | C22 | 1.501273 |
| C14 | C19 | 1.390282 |
| C14 | C18 | 1.495974 |
| C15 | C20 | 1.385776 |
| C15 | C16 | 1.394081 |
| C17 | C18 | 1.451973 |
| C17 | C21 | 1.394324 |
| C17 | C24 | 1.411376 |
| C19 | C20 | 1.382262 |
| C19 | H34 | 1.082084 |
| C20 | H35 | 1.080952 |
| C22 | H37 | 1.090982 |
| C22 | H38 | 1.088932 |
| C22 | H36 | 1.089827 |
| C23 | H39 | 1.090423 |
| C23 | H40 | 1.087314 |
| C23 | C28 | 1.515053 |
| C24 | H41 | 1.079568 |
| C25 | H42 | 1.090913 |
| C25 | H44 | 1.088357 |
| C25 | H43 | 1.085839 |
| C26 | H45 | 1.092504 |
| C26 | H46 | 1.092316 |
| C26 | C29 | 1.502626 |
| C27 | C30 | 1.500552 |
| C27 | H47 | 1.089257 |
| C28 | H48 | 1.089278 |
| C28 | H49 | 1.089789 |
| C28 | H50 | 1.089205 |
| C29 | H51 | 1.099480 |
| C29 | H52 | 1.099157 |
| C30 | H53 | 1.089263 |
| C30 | H54 | 1.090382 |
| C30 | H55 | 1.089833 |
| C31 | H56 | 1.089956 |
| C31 | H58 | 1.096879 |
| C31 | H57 | 1.096820 |
| C33 | H59 | 1.089539 |
| C33 | H60 | 1.085968 |
| C33 | H61 | 1.089800 |
Solvation input
| CPCM Dielectric | -0.05564798Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2001.98338366 | Eh |
| Nuclear Repulsion | 4062.73799355 | Eh |
| Electronic Energy | -6064.72137720 | Eh |
| One Electron Energy | -10826.59956252 | Eh |
| Two Electron Energy | 4761.87818532 | Eh |
| Potential Energy | -3996.43022726 | Eh |
| Kinetic Energy | 1994.44684360 | Eh |
| Virial Ratio | 2.00377876 | |
| Dispersion correction | -0.041024449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.17569 | -1.84166 | -0.66597 |
| y | -23.19642 | 20.31945 | -2.87697 |
| z | 2.29798 | -2.26418 | 0.03380 |
| μ [Debye] | 7.50653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98338366 | Eh |
| Final Single Point Energy | -2002.0244081 | |
| CPCM Dielectric | -0.05564798 | Eh |
| Nuclear Repulsion | 4062.73799355 | Eh |
| Dispersion correction | -0.041024449 | Eh |
Report data
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