GENERAL INFO

Title: Profenofos_CONF803_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395410
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.884164
Cl2 C13 1.721944
S3 C8 1.840272
S3 P4 2.056883
P4 O7 1.478364
P4 O5 1.628655
P4 O6 1.585406
O5 C11 1.363155
O6 C12 1.451250
C8 H19 1.089878
C8 H20 1.091122
C8 C9 1.516991
C9 C10 1.518642
C9 H21 1.093838
C9 H22 1.091311
C10 H24 1.091827
C10 H25 1.090419
C10 H23 1.091049
C11 C13 1.389990
C11 C14 1.384647
C12 H27 1.091433
C12 H26 1.088907
C12 C15 1.505417
C13 C16 1.385438
C14 H28 1.082387
C14 C17 1.384904
C15 H31 1.089799
C15 H30 1.089900
C15 H29 1.090079
C16 C18 1.385868
C16 H32 1.081477
C17 H33 1.081276
C17 C18 1.385953

Solvation input

CPCM Dielectric -0.02054066Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06629988 Eh
Nuclear Repulsion 2209.63548375 Eh
Electronic Energy -6637.70178363 Eh
One Electron Energy -10531.67505534 Eh
Two Electron Energy 3893.97327172 Eh
Potential Energy -8847.49761611 Eh
Kinetic Energy 4419.43131623 Eh
Virial Ratio 2.00195387
Dispersion correction -0.016611123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.10899 77.76777 -1.34123
y -19.65115 19.18300 -0.46816
z -5.08265 5.17312 0.09048
μ [Debye] 3.61815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06629988 Eh
Final Single Point Energy -4428.082911
CPCM Dielectric -0.02054066 Eh
Nuclear Repulsion 2209.63548375 Eh
Dispersion correction -0.016611123 Eh

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