GENERAL INFO

Title: tricyclazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399661
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 1.731186
S1 C6 1.759623
N2 C5 1.394446
N2 C11 1.361136
N2 C8 1.359777
N3 C8 1.295463
N3 N4 1.361275
N4 C11 1.299767
C5 C6 1.396533
C5 C7 1.391266
C6 C9 1.384175
C7 C10 1.391079
C7 C12 1.495646
C9 C13 1.385029
C9 H14 1.081857
C10 C13 1.391362
C10 H15 1.082827
C11 H16 1.076555
C12 H17 1.091953
C12 H18 1.091957
C12 H19 1.088634
C13 H20 1.081896

Solvation input

CPCM Dielectric -0.02395704Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -909.66476951 Eh
Nuclear Repulsion 852.36421701 Eh
Electronic Energy -1762.02898653 Eh
One Electron Energy -2932.98940853 Eh
Two Electron Energy 1170.96042201 Eh
Potential Energy -1816.52704931 Eh
Kinetic Energy 906.86227979 Eh
Virial Ratio 2.00309031
Dispersion correction -0.007485244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.63855 8.18272 -3.45583
y -9.07397 8.37596 -0.69802
z 0.00110 -0.00116 -0.00005
μ [Debye] 8.96142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -909.66476951 Eh
Final Single Point Energy -909.67225476
CPCM Dielectric -0.02395704 Eh
Nuclear Repulsion 852.36421701 Eh
Dispersion correction -0.007485244 Eh

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