GENERAL INFO
| Title: | picarbutrazox_Z_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400969 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324595 |
| O1 | C11 | 1.458390 |
| O2 | N7 | 1.353554 |
| O2 | C20 | 1.417480 |
| O3 | C15 | 1.210117 |
| N4 | H40 | 1.011254 |
| N4 | C16 | 1.387445 |
| N4 | C15 | 1.364888 |
| N5 | C17 | 1.324925 |
| N5 | C16 | 1.327839 |
| N6 | C30 | 1.445720 |
| N6 | C22 | 1.335245 |
| N6 | N9 | 1.321558 |
| N7 | C18 | 1.273895 |
| N8 | N10 | 1.329578 |
| N8 | C22 | 1.310981 |
| N9 | N10 | 1.274747 |
| C11 | C12 | 1.522129 |
| C11 | C14 | 1.522125 |
| C11 | C13 | 1.522165 |
| C12 | H31 | 1.091419 |
| C12 | H32 | 1.089821 |
| C12 | H33 | 1.091380 |
| C13 | H34 | 1.088012 |
| C13 | H36 | 1.091423 |
| C13 | H35 | 1.090777 |
| C14 | H38 | 1.091399 |
| C14 | H39 | 1.088164 |
| C14 | H37 | 1.090800 |
| C16 | C21 | 1.395466 |
| C17 | C23 | 1.387140 |
| C17 | C20 | 1.504670 |
| C18 | C19 | 1.473292 |
| C18 | C22 | 1.473981 |
| C19 | C25 | 1.394183 |
| C19 | C26 | 1.398969 |
| C20 | H41 | 1.092056 |
| C20 | H42 | 1.092798 |
| C21 | C24 | 1.383235 |
| C21 | H43 | 1.076766 |
| C23 | H44 | 1.081452 |
| C23 | C24 | 1.385712 |
| C24 | H45 | 1.082339 |
| C25 | C27 | 1.388102 |
| C25 | H46 | 1.081454 |
| C26 | C28 | 1.382332 |
| C26 | H47 | 1.081652 |
| C27 | H48 | 1.082154 |
| C27 | C29 | 1.385272 |
| C28 | H49 | 1.082291 |
| C28 | C29 | 1.390614 |
| C29 | H50 | 1.082281 |
| C30 | H53 | 1.085680 |
| C30 | H51 | 1.087328 |
| C30 | H52 | 1.086242 |
Solvation input
| CPCM Dielectric | -0.03923189Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00072975 | Eh |
| Nuclear Repulsion | 2753.20626533 | Eh |
| Electronic Energy | -4138.20699508 | Eh |
| One Electron Energy | -7356.13924838 | Eh |
| Two Electron Energy | 3217.93225330 | Eh |
| Potential Energy | -2764.22577093 | Eh |
| Kinetic Energy | 1379.22504118 | Eh |
| Virial Ratio | 2.00418763 | |
| Dispersion correction | -0.024753481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.86776 | 36.23487 | -1.63289 |
| y | 14.56108 | -12.73693 | 1.82415 |
| z | 1.48426 | -3.84411 | -2.35985 |
| μ [Debye] | 8.64313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00072975 | Eh |
| Final Single Point Energy | -1385.02548323 | |
| CPCM Dielectric | -0.03923189 | Eh |
| Nuclear Repulsion | 2753.20626533 | Eh |
| Dispersion correction | -0.024753481 | Eh |
Report data
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