Title: | dimethenamid_CONF61_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/265609 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C12H18ClNO2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.785149 |
S2 | C11 | 1.716961 |
S2 | C13 | 1.714349 |
O3 | C17 | 1.398230 |
O3 | C8 | 1.395655 |
O4 | C12 | 1.210525 |
N5 | C6 | 1.476656 |
N5 | C7 | 1.414634 |
N5 | C12 | 1.364635 |
C6 | C9 | 1.526113 |
C6 | C8 | 1.517291 |
C6 | H18 | 1.092610 |
C7 | C10 | 1.435333 |
C7 | C11 | 1.367680 |
C8 | H19 | 1.101055 |
C8 | H20 | 1.100497 |
C9 | H21 | 1.090405 |
C9 | H23 | 1.090080 |
C9 | H22 | 1.086755 |
C10 | C14 | 1.494053 |
C10 | C13 | 1.357547 |
C11 | C15 | 1.488157 |
C12 | C16 | 1.522272 |
C13 | H24 | 1.078787 |
C14 | H26 | 1.091486 |
C14 | H25 | 1.090658 |
C14 | H27 | 1.088829 |
C15 | H28 | 1.089821 |
C15 | H30 | 1.089264 |
C15 | H29 | 1.086056 |
C16 | H31 | 1.087634 |
C16 | H32 | 1.086973 |
C17 | H33 | 1.097833 |
C17 | H34 | 1.097637 |
C17 | H35 | 1.089502 |
Value | Units | |
---|---|---|
Total Energy | -1531.79089444 | Eh |
Nuclear Repulsion | 1621.61561115 | Eh |
Electronic Energy | -3153.40650558 | Eh |
One Electron Energy | -5325.76500558 | Eh |
Two Electron Energy | 2172.35850000 | Eh |
Potential Energy | -3059.26052702 | Eh |
Kinetic Energy | 1527.46963258 | Eh |
Virial Ratio | 2.00282903 | |
Dispersion correction | -0.022375616 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -6.26651 | 7.19094 | 0.92443 |
y | -22.34644 | 20.77313 | -1.57331 |
z | -0.31737 | -0.07095 | -0.38832 |
μ [Debye] | 4.74211 |
Total Energy | -1531.79089444 | Eh |
Nuclear Repulsion | 1621.61561115 | Eh |
Dispersion correction | -0.022375616 | Eh |