Title: | bitertanol_RR_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210680 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C20H23N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C7 | 1.402224 |
O1 | H37 | 0.960659 |
O2 | C8 | 1.400383 |
O2 | C12 | 1.362022 |
N3 | C8 | 1.444320 |
N3 | C13 | 1.342563 |
N3 | N4 | 1.339309 |
N4 | C16 | 1.310090 |
N5 | C16 | 1.348793 |
N5 | C13 | 1.308080 |
C6 | C7 | 1.542729 |
C6 | C9 | 1.534075 |
C6 | C11 | 1.531418 |
C6 | C10 | 1.530741 |
C7 | C8 | 1.535957 |
C7 | H26 | 1.102704 |
C8 | H27 | 1.093450 |
C9 | H28 | 1.092676 |
C9 | H29 | 1.091012 |
C9 | H30 | 1.089249 |
C10 | H33 | 1.093309 |
C10 | H31 | 1.090881 |
C10 | H32 | 1.090838 |
C11 | H35 | 1.091846 |
C11 | H36 | 1.089042 |
C11 | H34 | 1.088742 |
C12 | C14 | 1.391057 |
C12 | C15 | 1.388574 |
C13 | H38 | 1.076734 |
C14 | C18 | 1.380539 |
C14 | H39 | 1.082323 |
C15 | C19 | 1.387764 |
C15 | H40 | 1.081075 |
C16 | H41 | 1.078611 |
C17 | C20 | 1.474770 |
C17 | C18 | 1.395336 |
C17 | C19 | 1.390233 |
C18 | H42 | 1.082649 |
C19 | H43 | 1.082639 |
C20 | C21 | 1.394518 |
C20 | C22 | 1.394447 |
C21 | C23 | 1.385665 |
C21 | H44 | 1.082903 |
C22 | C24 | 1.385649 |
C22 | H45 | 1.082984 |
C23 | C25 | 1.386988 |
C23 | H46 | 1.082144 |
C24 | C25 | 1.387022 |
C24 | H47 | 1.082153 |
C25 | H48 | 1.081910 |
Value | Units | |
---|---|---|
Total Energy | -1090.75988428 | Eh |
Nuclear Repulsion | 2141.66051149 | Eh |
Electronic Energy | -3232.42039576 | Eh |
One Electron Energy | -5735.49399454 | Eh |
Two Electron Energy | 2503.07359877 | Eh |
Potential Energy | -2176.78066977 | Eh |
Kinetic Energy | 1086.02078549 | Eh |
Virial Ratio | 2.00436373 | |
Dispersion correction | -0.024741138 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.48041 | 19.72943 | 0.24902 |
y | -5.90923 | 4.86626 | -1.04297 |
z | 7.42101 | -7.03960 | 0.38141 |
μ [Debye] | 2.89283 |
Total Energy | -1090.75988428 | Eh |
Nuclear Repulsion | 2141.66051149 | Eh |
Dispersion correction | -0.024741138 | Eh |