GENERAL INFO

Title: tricyclazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399662
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H7N3S
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
S1 C8 1.734248
S1 C6 1.755931
N2 C5 1.390442
N2 C11 1.365868
N2 C8 1.363606
N3 C8 1.293318
N3 N4 1.358409
N4 C11 1.297744
C5 C6 1.397913
C5 C7 1.390131
C6 C9 1.384112
C7 C10 1.389809
C7 C12 1.497641
C9 C13 1.384172
C9 H14 1.081334
C10 C13 1.389969
C10 H15 1.082423
C11 H16 1.075698
C12 H17 1.091638
C12 H18 1.091640
C12 H19 1.088227
C13 H20 1.081271

Total SCF energy

Value Units
Total Energy -909.64333498 Eh
Nuclear Repulsion 852.43994882 Eh
Electronic Energy -1762.08328380 Eh
One Electron Energy -2933.10725876 Eh
Two Electron Energy 1171.02397496 Eh
Potential Energy -1816.53367205 Eh
Kinetic Energy 906.89033707 Eh
Virial Ratio 2.00303565
Dispersion correction -0.007485809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.63234 9.09551 -2.53683
y -9.07113 8.65233 -0.41880
z 0.00114 -0.00130 -0.00016
μ [Debye] 6.53539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -909.64333498 Eh
Final Single Point Energy -909.65082079
Nuclear Repulsion 852.43994882 Eh
Dispersion correction -0.007485809 Eh

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