GENERAL INFO

Title: captafol_cis_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400464
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 1.760658
Cl2 C17 1.768838
Cl3 C18 1.760295
Cl4 C18 1.773008
S5 C17 1.844762
S5 N8 1.678591
O6 C13 1.198144
O7 C14 1.197360
N8 C14 1.403609
N8 C13 1.402105
C9 C11 1.537066
C9 H19 1.089633
C9 C10 1.533052
C9 C13 1.505429
C10 H20 1.096988
C10 C12 1.526757
C10 C14 1.506794
C11 C15 1.495408
C11 H22 1.090651
C11 H21 1.096687
C12 H24 1.094132
C12 H23 1.092230
C12 C16 1.493371
C15 C16 1.327492
C15 H25 1.083943
C16 H26 1.084467
C17 C18 1.532108
C18 H27 1.089007

Solvation input

CPCM Dielectric -0.02518097Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2830.80132684 Eh
Nuclear Repulsion 2157.10801839 Eh
Electronic Energy -4987.90934522 Eh
One Electron Energy -8193.16620568 Eh
Two Electron Energy 3205.25686046 Eh
Potential Energy -5655.87466232 Eh
Kinetic Energy 2825.07333549 Eh
Virial Ratio 2.00202755
Dispersion correction -0.015030342 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.20581 -42.41528 1.79053
y -0.16848 -0.59279 -0.76127
z -1.14092 1.58289 0.44197
μ [Debye] 5.07142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80132684 Eh
Final Single Point Energy -2830.81635718
CPCM Dielectric -0.02518097 Eh
Nuclear Repulsion 2157.10801839 Eh
Dispersion correction -0.015030342 Eh

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