GENERAL INFO

Title: captafol_cis_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400450
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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 C17 1.763296
Cl2 C17 1.767905
Cl3 C18 1.759429
Cl4 C18 1.772185
S5 N8 1.684966
S5 C17 1.834374
O6 C13 1.200139
O7 C14 1.200449
N8 C14 1.397022
N8 C13 1.396926
C9 H19 1.092384
C9 C11 1.537008
C9 C10 1.535455
C9 C13 1.507030
C10 H20 1.092180
C10 C12 1.537374
C10 C14 1.507344
C11 C15 1.498100
C11 H22 1.094084
C11 H21 1.089352
C12 H24 1.089321
C12 H23 1.094070
C12 C16 1.498235
C15 C16 1.330304
C15 H25 1.082713
C16 H26 1.082659
C17 C18 1.534212
C18 H27 1.089028

Solvation input

CPCM Dielectric -0.03099486Eh

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 -2830.79342086 Eh
Nuclear Repulsion 2212.89669154 Eh
Electronic Energy -5043.69011239 Eh
One Electron Energy -8305.45942322 Eh
Two Electron Energy 3261.76931082 Eh
Potential Energy -5655.88011391 Eh
Kinetic Energy 2825.08669305 Eh
Virial Ratio 2.00202002
Dispersion correction -0.016485075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.80473 -35.72792 2.07681
y 4.15179 -3.45875 0.69305
z 1.91845 -1.78381 0.13464
μ [Debye] 5.57551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79342086 Eh
Final Single Point Energy -2830.80990593
CPCM Dielectric -0.03099486 Eh
Nuclear Repulsion 2212.89669154 Eh
Dispersion correction -0.016485075 Eh

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