Title: | pyrazophos_CONF7_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/268727 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H20N3O5PS |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | P2 | 1.910106 |
P2 | O3 | 1.636490 |
P2 | O4 | 1.592421 |
P2 | O5 | 1.586206 |
O3 | C15 | 1.338362 |
O4 | C19 | 1.432683 |
O5 | C20 | 1.433760 |
O6 | C21 | 1.431184 |
O6 | C18 | 1.333338 |
O7 | C18 | 1.201869 |
N8 | C11 | 1.388403 |
N8 | N10 | 1.335002 |
N8 | C13 | 1.333420 |
N9 | C11 | 1.337518 |
N9 | C14 | 1.305788 |
N10 | C15 | 1.315653 |
C11 | C16 | 1.377708 |
C12 | C18 | 1.479698 |
C12 | C14 | 1.440792 |
C12 | C13 | 1.370022 |
C13 | H25 | 1.079522 |
C14 | C17 | 1.495931 |
C15 | C16 | 1.402250 |
C16 | H26 | 1.074960 |
C17 | H27 | 1.089029 |
C17 | H28 | 1.088984 |
C17 | H29 | 1.086673 |
C19 | C22 | 1.511942 |
C19 | H30 | 1.092401 |
C19 | H31 | 1.089342 |
C20 | C23 | 1.509865 |
C20 | H33 | 1.092324 |
C20 | H32 | 1.090040 |
C21 | C24 | 1.513293 |
C21 | H34 | 1.090792 |
C21 | H35 | 1.089440 |
C22 | H37 | 1.090407 |
C22 | H36 | 1.089651 |
C22 | H38 | 1.089322 |
C23 | H39 | 1.090713 |
C23 | H41 | 1.089330 |
C23 | H40 | 1.088256 |
C24 | H43 | 1.090520 |
C24 | H44 | 1.089818 |
C24 | H42 | 1.088593 |
Value | Units | |
---|---|---|
Total Energy | -1825.68882640 | Eh |
Nuclear Repulsion | 2489.44612194 | Eh |
Electronic Energy | -4315.13494834 | Eh |
One Electron Energy | -7455.14196330 | Eh |
Two Electron Energy | 3140.00701496 | Eh |
Potential Energy | -3645.46096722 | Eh |
Kinetic Energy | 1819.77214082 | Eh |
Virial Ratio | 2.00325133 | |
Dispersion correction | -0.020224456 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.79503 | 8.73823 | -0.05681 |
y | 5.77090 | -5.21381 | 0.55709 |
z | -9.05653 | 8.21859 | -0.83794 |
μ [Debye] | 2.56169 |
Total Energy | -1825.6888264 | Eh |
Nuclear Repulsion | 2489.44612194 | Eh |
Dispersion correction | -0.020224456 | Eh |