GENERAL INFO

Title: captan_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400404
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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 C16 1.764711
Cl2 C16 1.765769
Cl3 C16 1.759818
S4 N7 1.682448
S4 C16 1.812630
O5 C12 1.191226
O6 C13 1.191608
N7 C13 1.407833
N7 C12 1.411811
C8 H17 1.089586
C8 C9 1.531136
C8 C12 1.510765
C8 C10 1.538508
C9 H18 1.097338
C9 C11 1.524283
C9 C13 1.515595
C10 H20 1.091030
C10 H19 1.096606
C10 C14 1.494457
C11 H22 1.093487
C11 H21 1.093358
C11 C15 1.493203
C14 H23 1.083477
C14 C15 1.326105
C15 H24 1.083767

Total SCF energy

Value Units
Total Energy -2331.84983798 Eh
Nuclear Repulsion 1732.26267938 Eh
Electronic Energy -4064.11251735 Eh
One Electron Energy -6657.32884322 Eh
Two Electron Energy 2593.21632586 Eh
Potential Energy -4658.86200061 Eh
Kinetic Energy 2327.01216264 Eh
Virial Ratio 2.00207892
Dispersion correction -0.013876373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.14585 -31.89234 1.25351
y 2.03320 -2.00762 0.02558
z -4.37141 3.96744 -0.40398
μ [Debye] 3.34818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.84983798 Eh
Final Single Point Energy -2331.86371435
Nuclear Repulsion 1732.26267938 Eh
Dispersion correction -0.013876373 Eh

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