GENERAL INFO
| Title: | Carbosulfan_CONF834_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386665 |
| 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 | 1.654819 |
| S1 | N6 | 1.717436 |
| O2 | C10 | 1.340196 |
| O2 | C7 | 1.450453 |
| O3 | C14 | 1.371098 |
| O3 | C23 | 1.349530 |
| O4 | C23 | 1.199391 |
| N5 | C17 | 1.452617 |
| N5 | C18 | 1.458432 |
| N6 | C23 | 1.368578 |
| N6 | C26 | 1.455358 |
| C7 | C11 | 1.521798 |
| C7 | C12 | 1.514481 |
| C7 | C8 | 1.547239 |
| C8 | H27 | 1.091337 |
| C8 | H28 | 1.095005 |
| C8 | C9 | 1.499591 |
| C9 | C13 | 1.380659 |
| C9 | C10 | 1.386187 |
| C10 | C14 | 1.383472 |
| C11 | H29 | 1.090910 |
| C11 | H31 | 1.089781 |
| C11 | H30 | 1.090888 |
| C12 | H33 | 1.090402 |
| C12 | H34 | 1.090322 |
| C12 | H32 | 1.090265 |
| C13 | H35 | 1.082473 |
| C13 | C15 | 1.391453 |
| C14 | C16 | 1.385844 |
| C15 | C16 | 1.388363 |
| C15 | H36 | 1.081310 |
| C16 | H37 | 1.082567 |
| C17 | H38 | 1.096120 |
| C17 | H39 | 1.092220 |
| C17 | C19 | 1.525629 |
| C18 | C20 | 1.519978 |
| C18 | H41 | 1.096318 |
| C18 | H40 | 1.094895 |
| C19 | H42 | 1.094389 |
| C19 | H43 | 1.092788 |
| C19 | C21 | 1.523358 |
| C20 | H45 | 1.094849 |
| C20 | C22 | 1.522665 |
| C20 | H44 | 1.091856 |
| C21 | C24 | 1.521695 |
| C21 | H47 | 1.094396 |
| C21 | H46 | 1.094332 |
| C22 | H49 | 1.092093 |
| C22 | H48 | 1.094876 |
| C22 | C25 | 1.521816 |
| C24 | H50 | 1.090935 |
| C24 | H52 | 1.090024 |
| C24 | H51 | 1.090984 |
| C25 | H54 | 1.090090 |
| C25 | H55 | 1.091350 |
| C25 | H53 | 1.091073 |
| C26 | H58 | 1.090180 |
| C26 | H57 | 1.086209 |
| C26 | H56 | 1.090189 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90134392 | Eh |
| Nuclear Repulsion | 2702.64608101 | Eh |
| Electronic Energy | -4217.54742493 | Eh |
| One Electron Energy | -7443.47036265 | Eh |
| Two Electron Energy | 3225.92293772 | Eh |
| Potential Energy | -3024.04353822 | Eh |
| Kinetic Energy | 1509.14219430 | Eh |
| Virial Ratio | 2.00381617 | |
| Dispersion correction | -0.030412736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.14587 | 17.09618 | -0.04968 |
| y | 8.95927 | -8.89691 | 0.06236 |
| z | -7.68000 | 7.53084 | -0.14916 |
| μ [Debye] | 0.42991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90134392 | Eh |
| Final Single Point Energy | -1514.93175666 | |
| Nuclear Repulsion | 2702.64608101 | Eh |
| Dispersion correction | -0.030412736 | Eh |
Report data
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