GENERAL INFO

Title: tiadinil_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270913
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
Calculation type: Single point
Method:

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 C11 1.735726
S2 C13 1.696488
S2 N6 1.661965
O3 C14 1.222429
N4 C7 1.400860
N4 C14 1.345928
N4 H20 1.010420
N5 C15 1.362638
N5 N6 1.269832
C7 C10 1.394217
C7 C9 1.391721
C8 C16 1.495647
C8 C12 1.393186
C8 C11 1.390921
C9 C11 1.386948
C9 H18 1.077172
C10 C12 1.380962
C10 H19 1.083341
C12 H21 1.082603
C13 C14 1.479511
C13 C15 1.373237
C15 C17 1.486665
C16 H23 1.091012
C16 H24 1.090977
C16 H22 1.088538
C17 H26 1.091935
C17 H27 1.089185
C17 H25 1.087550

Solvation input

CPCM Dielectric -0.03400226Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1523.14587731 Eh
Nuclear Repulsion 1343.86452734 Eh
Electronic Energy -2867.01040465 Eh
One Electron Energy -4757.10519910 Eh
Two Electron Energy 1890.09479445 Eh
Potential Energy -3042.15917449 Eh
Kinetic Energy 1519.01329718 Eh
Virial Ratio 2.00272057
Dispersion correction -0.011065285 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.92931 4.72340 -1.20591
y -18.72417 15.58644 -3.13773
z 0.73761 -0.35539 0.38222
μ [Debye] 8.59927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.14587731 Eh
CPCM Dielectric -0.03400226 Eh
Nuclear Repulsion 1343.86452734 Eh
Dispersion correction -0.011065285 Eh

Report data Creative Commons License
This HTML file Creative Commons License