GENERAL INFO

Title: triforine_RS_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213154
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C10H14Cl6N4O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C19 1.778832
Cl2 C19 1.760056
Cl3 C19 1.771012
Cl4 C20 1.778834
Cl5 C20 1.771013
Cl6 C20 1.760063
O7 C21 1.203864
O8 C22 1.203937
N9 C14 1.443248
N9 C16 1.442326
N9 C17 1.414120
N10 C15 1.443272
N10 C13 1.442371
N10 C18 1.414189
N11 C17 1.438527
N11 C21 1.356611
N11 H33 1.006585
N12 C18 1.438513
N12 C22 1.356600
N12 H34 1.006569
C13 C14 1.522531
C13 H24 1.098026
C13 H23 1.091517
C14 H27 1.098314
C14 H28 1.090101
C15 C16 1.522535
C15 H26 1.098312
C15 H25 1.090105
C16 H30 1.098031
C16 H29 1.091501
C17 C19 1.561136
C17 H31 1.094014
C18 C20 1.561148
C18 H32 1.094016
C21 H35 1.103421
C22 H36 1.103421

Total SCF energy

Value Units
Total Energy -3520.27600448 Eh
Nuclear Repulsion 3010.16112105 Eh
Electronic Energy -6530.43712553 Eh
One Electron Energy -10843.98662179 Eh
Two Electron Energy 4313.54949626 Eh
Potential Energy -7033.43175021 Eh
Kinetic Energy 3513.15574573 Eh
Virial Ratio 2.00202674
Dispersion correction -0.025110709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.01030 0.01345 0.00315
y -0.00619 0.00763 0.00144
z -0.01244 0.01302 0.00058
μ [Debye] 0.00893

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3520.27600448 Eh
Final Single Point Energy -3520.30111519
Nuclear Repulsion 3010.16112105 Eh
Dispersion correction -0.025110709 Eh

Report data Creative Commons License
This HTML file Creative Commons License