GENERAL INFO

Title: Profenofos_CONF817_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395402
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 1.883802
Cl2 C13 1.721560
S3 C8 1.838338
S3 P4 2.062090
P4 O7 1.478171
P4 O5 1.624456
P4 O6 1.589746
O5 C11 1.363040
O6 C12 1.446264
C8 H20 1.089033
C8 H19 1.091234
C8 C9 1.517156
C9 C10 1.518621
C9 H21 1.091284
C9 H22 1.093922
C10 H23 1.091669
C10 H24 1.091342
C10 H25 1.090402
C11 C14 1.385484
C11 C13 1.390544
C12 H27 1.088848
C12 H26 1.093240
C12 C15 1.507316
C13 C16 1.385420
C14 H28 1.082383
C14 C17 1.385113
C15 H31 1.090154
C15 H29 1.089453
C15 H30 1.090609
C16 H32 1.081638
C16 C18 1.385839
C17 H33 1.081386
C17 C18 1.386298

Solvation input

CPCM Dielectric -0.02058565Eh

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 -4428.06629757 Eh
Nuclear Repulsion 2200.31507923 Eh
Electronic Energy -6628.38137680 Eh
One Electron Energy -10513.15400444 Eh
Two Electron Energy 3884.77262764 Eh
Potential Energy -8847.48527440 Eh
Kinetic Energy 4419.41897684 Eh
Virial Ratio 2.00195666
Dispersion correction -0.016348046 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.41406 84.77114 -1.64292
y -18.87836 19.10625 0.22789
z -5.48865 5.42714 -0.06152
μ [Debye] 4.21886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06629757 Eh
Final Single Point Energy -4428.08264561
CPCM Dielectric -0.02058565 Eh
Nuclear Repulsion 2200.31507923 Eh
Dispersion correction -0.016348046 Eh

Report data Creative Commons License
This HTML file Creative Commons License