Title: | thiophanate_CONF183_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/274924 |
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 | 1.659620 |
S2 | C18 | 1.659488 |
O3 | C21 | 1.441379 |
O3 | C19 | 1.315478 |
O4 | C22 | 1.440773 |
O4 | C20 | 1.314747 |
O5 | C19 | 1.211736 |
O6 | C20 | 1.213229 |
N7 | C11 | 1.414023 |
N7 | C17 | 1.336494 |
N7 | H27 | 1.016817 |
N8 | C12 | 1.399601 |
N8 | C18 | 1.336465 |
N8 | H28 | 1.018067 |
N9 | C17 | 1.377882 |
N9 | C19 | 1.373670 |
N9 | H31 | 1.011531 |
N10 | C18 | 1.382472 |
N10 | C20 | 1.373080 |
N10 | H32 | 1.011833 |
C11 | C12 | 1.399993 |
C11 | C13 | 1.385908 |
C12 | C14 | 1.389658 |
C13 | C15 | 1.386145 |
C13 | H25 | 1.082558 |
C14 | C16 | 1.386848 |
C14 | H26 | 1.078872 |
C15 | C16 | 1.386341 |
C15 | H29 | 1.081715 |
C16 | H30 | 1.082045 |
C21 | C23 | 1.505797 |
C21 | H33 | 1.091618 |
C21 | H34 | 1.091539 |
C22 | C24 | 1.506350 |
C22 | H35 | 1.091482 |
C22 | H36 | 1.091482 |
C23 | H39 | 1.090337 |
C23 | H38 | 1.090265 |
C23 | H37 | 1.090236 |
C24 | H41 | 1.090321 |
C24 | H42 | 1.090268 |
C24 | H40 | 1.090063 |
CPCM Dielectric | -0.03888664Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1860.86610860 | Eh |
Nuclear Repulsion | 2456.04955152 | Eh |
Electronic Energy | -4316.91566013 | Eh |
One Electron Energy | -7437.42209139 | Eh |
Two Electron Energy | 3120.50643126 | Eh |
Potential Energy | -3715.96287750 | Eh |
Kinetic Energy | 1855.09676890 | Eh |
Virial Ratio | 2.00310999 | |
Dispersion correction | -0.021335934 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 8.19445 | -6.45049 | 1.74396 |
y | 24.28874 | -21.14639 | 3.14236 |
z | -9.79419 | 7.50290 | -2.29129 |
μ [Debye] | 10.83350 |
Total Energy | -1860.8661086 | Eh |
CPCM Dielectric | -0.03888664 | Eh |
Nuclear Repulsion | 2456.04955152 | Eh |
Dispersion correction | -0.021335934 | Eh |