GENERAL INFO

Title: tiadinil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400611
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
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 C11 1.730335
S2 N6 1.682659
S2 C13 1.701950
O3 C14 1.210167
N4 H20 1.006846
N4 C14 1.362320
N4 C7 1.400376
N5 C15 1.363114
N5 N6 1.259501
C7 C9 1.393510
C7 C10 1.391750
C8 C12 1.389561
C8 C16 1.496847
C8 C11 1.392014
C9 C11 1.381148
C9 H18 1.083507
C10 H19 1.076462
C10 C12 1.385631
C12 H21 1.082890
C13 C15 1.375540
C13 C14 1.484781
C15 C17 1.488555
C16 H22 1.090680
C16 H23 1.088508
C16 H24 1.090669
C17 H26 1.087274
C17 H27 1.088360
C17 H25 1.088526

Total SCF energy

Value Units
Total Energy -1523.12782369 Eh
Nuclear Repulsion 1335.66538949 Eh
Electronic Energy -2858.79321318 Eh
One Electron Energy -4740.72325953 Eh
Two Electron Energy 1881.93004635 Eh
Potential Energy -3042.18302738 Eh
Kinetic Energy 1519.05520370 Eh
Virial Ratio 2.00268102
Dispersion correction -0.010796214 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.40174 1.43948 -0.96227
y -15.21534 15.04227 -0.17307
z 0.00608 -0.00410 0.00198
μ [Debye] 2.48514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.12782369 Eh
Final Single Point Energy -1523.1386199
Nuclear Repulsion 1335.66538949 Eh
Dispersion correction -0.010796214 Eh

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