Title: | piperophos_CONF1718_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/262587 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H28NO3PS2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | P3 | 2.081018 |
S1 | C15 | 1.821984 |
S2 | P3 | 1.925342 |
P3 | O6 | 1.600675 |
P3 | O5 | 1.596278 |
O4 | C14 | 1.231238 |
O5 | C16 | 1.444868 |
O6 | C17 | 1.444160 |
N7 | C8 | 1.466897 |
N7 | C12 | 1.460086 |
N7 | C14 | 1.341364 |
C8 | C9 | 1.530364 |
C8 | C13 | 1.525526 |
C8 | H22 | 1.087126 |
C9 | C10 | 1.522988 |
C9 | H23 | 1.093640 |
C9 | H24 | 1.092191 |
C10 | C11 | 1.522339 |
C10 | H26 | 1.093670 |
C10 | H25 | 1.091518 |
C11 | C12 | 1.521027 |
C11 | H28 | 1.093766 |
C11 | H27 | 1.091743 |
C12 | H29 | 1.093917 |
C12 | H30 | 1.085194 |
C13 | H33 | 1.090362 |
C13 | H31 | 1.089629 |
C13 | H32 | 1.089589 |
C14 | C15 | 1.520165 |
C15 | H35 | 1.090564 |
C15 | H34 | 1.088806 |
C16 | C18 | 1.511084 |
C16 | H36 | 1.092751 |
C16 | H37 | 1.091620 |
C17 | C19 | 1.511909 |
C17 | H39 | 1.093342 |
C17 | H38 | 1.090196 |
C18 | C20 | 1.521177 |
C18 | H40 | 1.092915 |
C18 | H41 | 1.092129 |
C19 | C21 | 1.521012 |
C19 | H42 | 1.092491 |
C19 | H43 | 1.092179 |
C20 | H44 | 1.091069 |
C20 | H46 | 1.090976 |
C20 | H45 | 1.089420 |
C21 | H48 | 1.091248 |
C21 | H49 | 1.091053 |
C21 | H47 | 1.089585 |
CPCM Dielectric | -0.03782014Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
P | 2.1200 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1968.77528892 | Eh |
Nuclear Repulsion | 2430.20267096 | Eh |
Electronic Energy | -4398.97795988 | Eh |
One Electron Energy | -7541.03023504 | Eh |
Two Electron Energy | 3142.05227516 | Eh |
Potential Energy | -3931.55855585 | Eh |
Kinetic Energy | 1962.78326692 | Eh |
Virial Ratio | 2.00305282 | |
Dispersion correction | -0.026666616 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.97048 | 4.59522 | -1.37526 |
y | 12.00896 | -12.54069 | -0.53172 |
z | 12.99291 | -10.57001 | 2.42289 |
μ [Debye] | 7.20926 |
Total Energy | -1968.77528892 | Eh |
CPCM Dielectric | -0.03782014 | Eh |
Nuclear Repulsion | 2430.20267096 | Eh |
Dispersion correction | -0.026666616 | Eh |