Title: | thiophanate_CONF10_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/274838 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H18N4O4S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C17 | 1.659511 |
S2 | C18 | 1.657589 |
O3 | C21 | 1.442319 |
O3 | C19 | 1.317454 |
O4 | C22 | 1.442782 |
O4 | C20 | 1.315914 |
O5 | C19 | 1.212533 |
O6 | C20 | 1.214985 |
N7 | C11 | 1.414977 |
N7 | C17 | 1.335926 |
N7 | H27 | 1.016159 |
N8 | C12 | 1.402783 |
N8 | C18 | 1.337169 |
N8 | H28 | 1.017544 |
N9 | C17 | 1.378551 |
N9 | C19 | 1.373143 |
N9 | H31 | 1.011981 |
N10 | C18 | 1.382619 |
N10 | C20 | 1.373276 |
N10 | H32 | 1.011889 |
C11 | C12 | 1.399345 |
C11 | C13 | 1.385457 |
C12 | C14 | 1.388166 |
C13 | C15 | 1.386672 |
C13 | H25 | 1.082025 |
C14 | C16 | 1.387351 |
C14 | H26 | 1.079461 |
C15 | C16 | 1.386810 |
C15 | H29 | 1.081486 |
C16 | H30 | 1.081726 |
C21 | C23 | 1.509512 |
C21 | H34 | 1.090164 |
C21 | H33 | 1.087776 |
C22 | C24 | 1.509618 |
C22 | H35 | 1.090588 |
C22 | H36 | 1.087723 |
C23 | H37 | 1.090554 |
C23 | H38 | 1.089828 |
C23 | H39 | 1.089567 |
C24 | H40 | 1.090142 |
C24 | H42 | 1.089985 |
C24 | H41 | 1.089152 |
CPCM Dielectric | -0.04560153Eh |
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 | -1860.85615751 | Eh |
Nuclear Repulsion | 2536.77448406 | Eh |
Electronic Energy | -4397.63064157 | Eh |
One Electron Energy | -7598.77815125 | Eh |
Two Electron Energy | 3201.14750967 | Eh |
Potential Energy | -3715.95076433 | Eh |
Kinetic Energy | 1855.09460682 | Eh |
Virial Ratio | 2.00310580 | |
Dispersion correction | -0.025272765 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 11.27728 | -8.90377 | 2.37351 |
y | 22.77493 | -19.32825 | 3.44668 |
z | 5.12660 | -3.89493 | 1.23167 |
μ [Debye] | 11.08822 |
Total Energy | -1860.85615751 | Eh |
CPCM Dielectric | -0.04560153 | Eh |
Nuclear Repulsion | 2536.77448406 | Eh |
Dispersion correction | -0.025272765 | Eh |