Title: | prosulfocarb_CONF25_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/258197 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H21NOS |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C11 | 1.820515 |
S1 | C8 | 1.798956 |
O2 | C8 | 1.217060 |
N3 | C4 | 1.459707 |
N3 | C5 | 1.453722 |
N3 | C8 | 1.343800 |
C4 | C6 | 1.525681 |
C4 | H18 | 1.091439 |
C4 | H19 | 1.088170 |
C5 | C7 | 1.524335 |
C5 | H20 | 1.092130 |
C5 | H21 | 1.090497 |
C6 | C9 | 1.521381 |
C6 | H23 | 1.093761 |
C6 | H22 | 1.093313 |
C7 | C10 | 1.519513 |
C7 | H25 | 1.093439 |
C7 | H24 | 1.093048 |
C9 | H26 | 1.091099 |
C9 | H28 | 1.090987 |
C9 | H27 | 1.090610 |
C10 | H31 | 1.091120 |
C10 | H29 | 1.091033 |
C10 | H30 | 1.091026 |
C11 | C12 | 1.499523 |
C11 | H32 | 1.091926 |
C11 | H33 | 1.088173 |
C12 | C13 | 1.394249 |
C12 | C14 | 1.391425 |
C13 | C15 | 1.385900 |
C13 | H34 | 1.083932 |
C14 | C16 | 1.389251 |
C14 | H35 | 1.082010 |
C15 | C17 | 1.389803 |
C15 | H36 | 1.082615 |
C16 | C17 | 1.386667 |
C16 | H37 | 1.082634 |
C17 | H38 | 1.082504 |
CPCM Dielectric | -0.01990750Eh |
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 | -1074.42118565 | Eh |
Nuclear Repulsion | 1388.17236405 | Eh |
Electronic Energy | -2462.59354970 | Eh |
One Electron Energy | -4225.34626391 | Eh |
Two Electron Energy | 1762.75271422 | Eh |
Potential Energy | -2144.97918318 | Eh |
Kinetic Energy | 1070.55799753 | Eh |
Virial Ratio | 2.00360857 | |
Dispersion correction | -0.019015681 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.42568 | 12.52165 | -0.90403 |
y | 7.44270 | -7.28332 | 0.15937 |
z | 4.66334 | -3.42264 | 1.24070 |
μ [Debye] | 3.92294 |
Total Energy | -1074.42118565 | Eh |
CPCM Dielectric | -0.0199075 | Eh |
Nuclear Repulsion | 1388.17236405 | Eh |
Dispersion correction | -0.019015681 | Eh |