GENERAL INFO

Title: captafol_cis_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400443
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 1.761446
Cl2 C17 1.768236
Cl3 C18 1.759548
Cl4 C18 1.772987
S5 N8 1.682324
S5 C17 1.843970
O6 C13 1.200390
O7 C14 1.200862
N8 C14 1.398431
N8 C13 1.397659
C9 H19 1.091818
C9 C11 1.538232
C9 C10 1.534606
C9 C13 1.502246
C10 H20 1.092472
C10 C12 1.540044
C10 C14 1.503640
C11 C15 1.498685
C11 H22 1.088442
C11 H21 1.096083
C12 H24 1.095349
C12 H23 1.088197
C12 C16 1.498489
C15 C16 1.329576
C15 H25 1.083029
C16 H26 1.083073
C17 C18 1.532871
C18 H27 1.089353

Solvation input

CPCM Dielectric -0.03055615Eh

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 -2830.79211409 Eh
Nuclear Repulsion 2181.63161556 Eh
Electronic Energy -5012.42372965 Eh
One Electron Energy -8242.23920837 Eh
Two Electron Energy 3229.81547872 Eh
Potential Energy -5655.87036727 Eh
Kinetic Energy 2825.07825318 Eh
Virial Ratio 2.00202255
Dispersion correction -0.015825867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.93471 -38.01820 1.91651
y 5.65988 -4.88469 0.77519
z -0.41397 0.14495 -0.26901
μ [Debye] 5.29908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79211409 Eh
Final Single Point Energy -2830.80793996
CPCM Dielectric -0.03055615 Eh
Nuclear Repulsion 2181.63161556 Eh
Dispersion correction -0.015825867 Eh

Report data Creative Commons License
This HTML file Creative Commons License