GENERAL INFO

Title: captafol_cis_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400451
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 1.759586
Cl2 C17 1.769223
Cl3 C18 1.759644
Cl4 C18 1.772847
S5 C17 1.844336
S5 N8 1.679426
O6 C13 1.200254
O7 C14 1.199447
N8 C14 1.402674
N8 C13 1.400996
C9 C11 1.537129
C9 H19 1.089239
C9 C10 1.532857
C9 C13 1.503694
C10 H20 1.096990
C10 C12 1.526190
C10 C14 1.504723
C11 C15 1.495264
C11 H22 1.090235
C11 H21 1.096276
C12 H24 1.093756
C12 H23 1.091754
C12 C16 1.493296
C15 C16 1.327557
C15 H25 1.083611
C16 H26 1.084102
C17 C18 1.531541
C18 H27 1.088847

Solvation input

CPCM Dielectric -0.03041155Eh

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 -2830.79165459 Eh
Nuclear Repulsion 2159.02599156 Eh
Electronic Energy -4989.81764615 Eh
One Electron Energy -8197.00791117 Eh
Two Electron Energy 3207.19026502 Eh
Potential Energy -5655.87051034 Eh
Kinetic Energy 2825.07885575 Eh
Virial Ratio 2.00202217
Dispersion correction -0.015054169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.08889 -42.24852 1.84037
y -0.20890 -0.61230 -0.82120
z -1.16036 1.64101 0.48065
μ [Debye] 5.26610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79165459 Eh
Final Single Point Energy -2830.80670876
CPCM Dielectric -0.03041155 Eh
Nuclear Repulsion 2159.02599156 Eh
Dispersion correction -0.015054169 Eh

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