GENERAL INFO
| Title: | picarbutrazox_Z_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400901 |
| 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 | C11 | 1.456668 |
| O1 | C15 | 1.326409 |
| O2 | C20 | 1.411997 |
| O2 | N7 | 1.361043 |
| O3 | C15 | 1.211319 |
| N4 | C15 | 1.361140 |
| N4 | C16 | 1.386805 |
| N4 | H40 | 1.020581 |
| N5 | C16 | 1.326571 |
| N5 | C17 | 1.318978 |
| N6 | C22 | 1.332639 |
| N6 | C30 | 1.446883 |
| N6 | N9 | 1.323532 |
| N7 | C18 | 1.272874 |
| N8 | N10 | 1.329743 |
| N8 | C22 | 1.312057 |
| N9 | N10 | 1.273167 |
| C11 | C13 | 1.522528 |
| C11 | C12 | 1.522596 |
| C11 | C14 | 1.522063 |
| C12 | H33 | 1.091346 |
| C12 | H32 | 1.091518 |
| C12 | H31 | 1.089835 |
| C13 | H34 | 1.090911 |
| C13 | H35 | 1.091563 |
| C13 | H36 | 1.087880 |
| C14 | H39 | 1.090871 |
| C14 | H37 | 1.091479 |
| C14 | H38 | 1.088253 |
| C16 | C21 | 1.395146 |
| C17 | C23 | 1.387732 |
| C17 | C20 | 1.509709 |
| C18 | C22 | 1.476021 |
| C18 | C19 | 1.472129 |
| C19 | C26 | 1.397579 |
| C19 | C25 | 1.394752 |
| C20 | H41 | 1.091835 |
| C20 | H42 | 1.094795 |
| C21 | C24 | 1.386136 |
| C21 | H43 | 1.077119 |
| C23 | H44 | 1.082200 |
| C23 | C24 | 1.386041 |
| C24 | H45 | 1.082558 |
| C25 | H46 | 1.081879 |
| C25 | C27 | 1.387214 |
| C26 | C28 | 1.383500 |
| C26 | H47 | 1.081781 |
| C27 | H48 | 1.082149 |
| C27 | C29 | 1.386519 |
| C28 | H49 | 1.082219 |
| C28 | C29 | 1.389763 |
| C29 | H50 | 1.082288 |
| C30 | H52 | 1.087341 |
| C30 | H51 | 1.085342 |
| C30 | H53 | 1.086904 |
Solvation input
| CPCM Dielectric | -0.03707096Eh |
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 | -1384.99730048 | Eh |
| Nuclear Repulsion | 2975.38502509 | Eh |
| Electronic Energy | -4360.38232558 | Eh |
| One Electron Energy | -7802.39751924 | Eh |
| Two Electron Energy | 3442.01519366 | Eh |
| Potential Energy | -2764.23313720 | Eh |
| Kinetic Energy | 1379.23583672 | Eh |
| Virial Ratio | 2.00417729 | |
| Dispersion correction | -0.027734604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.14392 | 17.93458 | 2.79065 |
| y | 11.33600 | -11.19188 | 0.14411 |
| z | -8.53200 | 8.30968 | -0.22232 |
| μ [Debye] | 7.12518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99730048 | Eh |
| Final Single Point Energy | -1385.02503509 | |
| CPCM Dielectric | -0.03707096 | Eh |
| Nuclear Repulsion | 2975.38502509 | Eh |
| Dispersion correction | -0.027734604 | Eh |
Report data
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