GENERAL INFO

Title: triforine_RS_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432724
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.784198
Cl2 C19 1.754503
Cl3 C19 1.770465
Cl4 C20 1.784204
Cl5 C20 1.770468
Cl6 C20 1.754494
O7 C21 1.204132
O8 C22 1.204130
N9 C17 1.430196
N9 C14 1.452792
N9 C16 1.450359
N10 C18 1.430199
N10 C15 1.452792
N10 C13 1.450359
N11 C17 1.441710
N11 H33 1.006930
N11 C21 1.358592
N12 C22 1.358591
N12 H34 1.006930
N12 C18 1.441715
C13 H24 1.101250
C13 H23 1.088036
C13 C14 1.516660
C14 H27 1.099937
C14 H28 1.091217
C15 H26 1.099939
C15 H25 1.091218
C15 C16 1.516662
C16 H29 1.088039
C16 H30 1.101248
C17 C19 1.553362
C17 H31 1.091883
C18 C20 1.553366
C18 H32 1.091882
C21 H35 1.102752
C22 H36 1.102753

Total SCF energy

Value Units
Total Energy -3520.28017232 Eh
Nuclear Repulsion 2986.73550909 Eh
Electronic Energy -6507.01568141 Eh
One Electron Energy -10796.83995707 Eh
Two Electron Energy 4289.82427566 Eh
Potential Energy -7033.43619722 Eh
Kinetic Energy 3513.15602490 Eh
Virial Ratio 2.00202785
Dispersion correction -0.024671358 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00314 -0.00255 0.00059
y -0.00963 0.00994 0.00030
z -0.00104 0.00049 -0.00055
μ [Debye] 0.00220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3520.28017232 Eh
Final Single Point Energy -3520.30484368
Nuclear Repulsion 2986.73550909 Eh
Dispersion correction -0.024671358 Eh

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