Title: | methasulfocarb_CONF32_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280115 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H11NO4S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C14 | 1.761862 |
S1 | O3 | 1.634475 |
S1 | O4 | 1.447487 |
S1 | O5 | 1.447126 |
S2 | C15 | 1.795856 |
S2 | C9 | 1.772509 |
O3 | C8 | 1.385034 |
O6 | C15 | 1.214930 |
N7 | C16 | 1.446406 |
N7 | C15 | 1.331103 |
N7 | H24 | 1.007305 |
C8 | C11 | 1.385290 |
C8 | C10 | 1.385082 |
C9 | C12 | 1.392468 |
C9 | C13 | 1.391520 |
C10 | C12 | 1.385217 |
C10 | H17 | 1.081955 |
C11 | C13 | 1.385802 |
C11 | H18 | 1.081680 |
C12 | H19 | 1.082010 |
C13 | H20 | 1.081979 |
C14 | H22 | 1.089653 |
C14 | H21 | 1.087835 |
C14 | H23 | 1.087774 |
C16 | H26 | 1.090562 |
C16 | H25 | 1.088940 |
C16 | H27 | 1.085988 |
CPCM Dielectric | -0.03724488Eh |
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 | -1501.73856887 | Eh |
Nuclear Repulsion | 1363.87988663 | Eh |
Electronic Energy | -2865.61845551 | Eh |
One Electron Energy | -4772.27463129 | Eh |
Two Electron Energy | 1906.65617578 | Eh |
Potential Energy | -2998.99854704 | Eh |
Kinetic Energy | 1497.25997816 | Eh |
Virial Ratio | 2.00299119 | |
Dispersion correction | -0.011899896 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.67692 | 0.99971 | 3.67663 |
y | 2.90128 | -3.20530 | -0.30402 |
z | 5.69064 | -5.34503 | 0.34561 |
μ [Debye] | 9.41821 |
Total Energy | -1501.73856887 | Eh |
CPCM Dielectric | -0.03724488 | Eh |
Nuclear Repulsion | 1363.87988663 | Eh |
Dispersion correction | -0.011899896 | Eh |