GENERAL INFO
| Title: | Carbosulfan_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386571 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N5 | 1.650948 |
| S1 | N6 | 1.727960 |
| O2 | C7 | 1.464055 |
| O2 | C10 | 1.338872 |
| O3 | C14 | 1.374155 |
| O3 | C23 | 1.346653 |
| O4 | C23 | 1.208396 |
| N5 | C17 | 1.457830 |
| N5 | C18 | 1.462526 |
| N6 | C26 | 1.457538 |
| N6 | C23 | 1.356108 |
| C7 | C8 | 1.551501 |
| C7 | C11 | 1.515619 |
| C7 | C12 | 1.516087 |
| C8 | H27 | 1.092785 |
| C8 | C9 | 1.497480 |
| C8 | H28 | 1.092121 |
| C9 | C13 | 1.383018 |
| C9 | C10 | 1.383726 |
| C10 | C14 | 1.385077 |
| C11 | H31 | 1.091409 |
| C11 | H30 | 1.090679 |
| C11 | H29 | 1.091544 |
| C12 | H34 | 1.090739 |
| C12 | H33 | 1.091462 |
| C12 | H32 | 1.091269 |
| C13 | C15 | 1.392585 |
| C13 | H35 | 1.082827 |
| C14 | C16 | 1.385420 |
| C15 | C16 | 1.390170 |
| C15 | H36 | 1.081769 |
| C16 | H37 | 1.082885 |
| C17 | H38 | 1.095812 |
| C17 | H39 | 1.091190 |
| C17 | C19 | 1.526384 |
| C18 | H40 | 1.094161 |
| C18 | H41 | 1.094400 |
| C18 | C20 | 1.519425 |
| C19 | H42 | 1.093682 |
| C19 | C21 | 1.526449 |
| C19 | H43 | 1.093531 |
| C20 | H44 | 1.092665 |
| C20 | H45 | 1.094645 |
| C20 | C22 | 1.522720 |
| C21 | H47 | 1.094811 |
| C21 | H46 | 1.092905 |
| C21 | C24 | 1.522664 |
| C22 | H48 | 1.094768 |
| C22 | H49 | 1.092832 |
| C22 | C25 | 1.521064 |
| C24 | H50 | 1.091211 |
| C24 | H51 | 1.091088 |
| C24 | H52 | 1.092157 |
| C25 | H55 | 1.091170 |
| C25 | H54 | 1.092011 |
| C25 | H53 | 1.091992 |
| C26 | H57 | 1.085711 |
| C26 | H58 | 1.090808 |
| C26 | H56 | 1.089201 |
Solvation input
| CPCM Dielectric | -0.02631555Eh |
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 | -1514.92486010 | Eh |
| Nuclear Repulsion | 2794.93345938 | Eh |
| Electronic Energy | -4309.85831948 | Eh |
| One Electron Energy | -7628.93184310 | Eh |
| Two Electron Energy | 3319.07352361 | Eh |
| Potential Energy | -3024.02031035 | Eh |
| Kinetic Energy | 1509.09545025 | Eh |
| Virial Ratio | 2.00386285 | |
| Dispersion correction | -0.033073599 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.74544 | 17.59550 | -0.14994 |
| y | -7.80061 | 6.56112 | -1.23949 |
| z | -22.45399 | 20.60564 | -1.84836 |
| μ [Debye] | 5.66955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9248601 | Eh |
| Final Single Point Energy | -1514.9579337 | |
| CPCM Dielectric | -0.02631555 | Eh |
| Nuclear Repulsion | 2794.93345938 | Eh |
| Dispersion correction | -0.033073599 | Eh |
Report data
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