Title: | esprocarb_CONF54_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/258935 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H23NOS |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C12 | 1.819484 |
S1 | C10 | 1.796536 |
O2 | C10 | 1.222257 |
N3 | C4 | 1.473830 |
N3 | C9 | 1.460703 |
N3 | C10 | 1.342691 |
C4 | C5 | 1.537605 |
C4 | C6 | 1.525495 |
C4 | H19 | 1.089875 |
C5 | C7 | 1.526159 |
C5 | C8 | 1.525033 |
C5 | H20 | 1.096178 |
C6 | H23 | 1.091099 |
C6 | H21 | 1.090265 |
C6 | H22 | 1.089040 |
C7 | H25 | 1.092915 |
C7 | H26 | 1.091130 |
C7 | H24 | 1.089758 |
C8 | H27 | 1.092609 |
C8 | H29 | 1.091155 |
C8 | H28 | 1.090542 |
C9 | C11 | 1.521057 |
C9 | H30 | 1.092440 |
C9 | H31 | 1.088060 |
C11 | H34 | 1.090592 |
C11 | H33 | 1.089230 |
C11 | H32 | 1.088990 |
C12 | C13 | 1.498871 |
C12 | H35 | 1.090295 |
C12 | H36 | 1.088596 |
C13 | C14 | 1.393661 |
C13 | C15 | 1.392737 |
C14 | C16 | 1.387665 |
C14 | H37 | 1.082167 |
C15 | C17 | 1.388216 |
C15 | H38 | 1.083758 |
C16 | C18 | 1.389097 |
C16 | H39 | 1.082454 |
C17 | C18 | 1.388068 |
C17 | H40 | 1.082363 |
C18 | H41 | 1.082268 |
CPCM Dielectric | -0.02385809Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1113.72661743 | Eh |
Nuclear Repulsion | 1502.20558895 | Eh |
Electronic Energy | -2615.93220638 | Eh |
One Electron Energy | -4505.02957086 | Eh |
Two Electron Energy | 1889.09736449 | Eh |
Potential Energy | -2223.37074250 | Eh |
Kinetic Energy | 1109.64412507 | Eh |
Virial Ratio | 2.00367910 | |
Dispersion correction | -0.020228722 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 21.36454 | -20.40690 | 0.95764 |
y | -8.24491 | 8.87145 | 0.62654 |
z | -8.32655 | 7.16042 | -1.16613 |
μ [Debye] | 4.15294 |
Total Energy | -1113.72661743 | Eh |
CPCM Dielectric | -0.02385809 | Eh |
Nuclear Repulsion | 1502.20558895 | Eh |
Dispersion correction | -0.020228722 | Eh |