GENERAL INFO
| Title: | Carbosulfan_CONF754_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386679 |
| 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 | 1.663160 |
| S1 | N6 | 1.715220 |
| O2 | C7 | 1.450528 |
| O2 | C10 | 1.341389 |
| O3 | C23 | 1.350988 |
| O3 | C14 | 1.371712 |
| O4 | C23 | 1.199331 |
| N5 | C18 | 1.460339 |
| N5 | C17 | 1.457011 |
| N6 | C23 | 1.367970 |
| N6 | C26 | 1.455968 |
| C7 | C8 | 1.548997 |
| C7 | C11 | 1.514991 |
| C7 | C12 | 1.521058 |
| C8 | H27 | 1.094565 |
| C8 | C9 | 1.499729 |
| C8 | H28 | 1.091487 |
| C9 | C13 | 1.381374 |
| C9 | C10 | 1.383805 |
| C10 | C14 | 1.383054 |
| C11 | H29 | 1.090387 |
| C11 | H30 | 1.090411 |
| C11 | H31 | 1.090477 |
| C12 | H34 | 1.090893 |
| C12 | H33 | 1.090899 |
| C12 | H32 | 1.089986 |
| C13 | C15 | 1.391075 |
| C13 | H35 | 1.082389 |
| C14 | C16 | 1.384675 |
| C15 | C16 | 1.389215 |
| C15 | H36 | 1.081121 |
| C16 | H37 | 1.082128 |
| C17 | H38 | 1.098652 |
| C17 | H39 | 1.093758 |
| C17 | C19 | 1.520367 |
| C18 | H40 | 1.093245 |
| C18 | H41 | 1.095218 |
| C18 | C20 | 1.521206 |
| C19 | H42 | 1.094629 |
| C19 | H43 | 1.093020 |
| C19 | C21 | 1.522450 |
| C20 | H45 | 1.094714 |
| C20 | H44 | 1.090216 |
| C20 | C22 | 1.525370 |
| C21 | H47 | 1.091746 |
| C21 | C24 | 1.521448 |
| C21 | H46 | 1.094840 |
| C22 | H48 | 1.092398 |
| C22 | C25 | 1.521807 |
| C22 | H49 | 1.092959 |
| C24 | H50 | 1.091219 |
| C24 | H51 | 1.091466 |
| C24 | H52 | 1.089986 |
| C25 | H53 | 1.090248 |
| C25 | H55 | 1.092061 |
| C25 | H54 | 1.090908 |
| C26 | H58 | 1.088802 |
| C26 | H57 | 1.086095 |
| C26 | H56 | 1.090924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90105278 | Eh |
| Nuclear Repulsion | 2775.53784385 | Eh |
| Electronic Energy | -4290.43889663 | Eh |
| One Electron Energy | -7589.19861611 | Eh |
| Two Electron Energy | 3298.75971947 | Eh |
| Potential Energy | -3024.05489717 | Eh |
| Kinetic Energy | 1509.15384439 | Eh |
| Virial Ratio | 2.00380823 | |
| Dispersion correction | -0.032965922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.83119 | 22.95216 | 0.12097 |
| y | -2.17511 | 1.40414 | -0.77097 |
| z | -25.23528 | 24.34151 | -0.89377 |
| μ [Debye] | 3.01591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90105278 | Eh |
| Final Single Point Energy | -1514.93401871 | |
| Nuclear Repulsion | 2775.53784385 | Eh |
| Dispersion correction | -0.032965922 | Eh |
Report data
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