GENERAL INFO

Title: captan_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400391
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 1.760502
Cl2 C16 1.769411
Cl3 C16 1.760451
S4 N7 1.684226
S4 C16 1.814323
O5 C12 1.199822
O6 C13 1.199840
N7 C13 1.402311
N7 C12 1.402405
C8 C12 1.503086
C8 C9 1.535375
C8 H17 1.092962
C8 C10 1.537231
C9 H18 1.093015
C9 C13 1.503092
C9 C11 1.537249
C10 C14 1.499136
C10 H19 1.095747
C10 H20 1.088532
C11 C15 1.499137
C11 H22 1.095724
C11 H21 1.088522
C14 C15 1.329082
C14 H23 1.082540
C15 H24 1.082538

Solvation input

CPCM Dielectric -0.02753502Eh

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 -2331.86397409 Eh
Nuclear Repulsion 1691.45434887 Eh
Electronic Energy -4023.31832295 Eh
One Electron Energy -6575.69482904 Eh
Two Electron Energy 2552.37650608 Eh
Potential Energy -4658.83429116 Eh
Kinetic Energy 2326.97031707 Eh
Virial Ratio 2.00210302
Dispersion correction -0.012651141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.29636 -36.33961 1.95675
y -0.03314 0.03893 0.00579
z -9.51230 9.89475 0.38245
μ [Debye] 5.06778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86397409 Eh
Final Single Point Energy -2331.87662523
CPCM Dielectric -0.02753502 Eh
Nuclear Repulsion 1691.45434887 Eh
Dispersion correction -0.012651141 Eh

Report data Creative Commons License
This HTML file Creative Commons License