GENERAL INFO

Title: Profenofos_CONF893_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395366
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 1.884234
Cl2 C13 1.721932
S3 P4 2.059973
S3 C8 1.841219
P4 O7 1.479375
P4 O6 1.581728
P4 O5 1.637478
O5 C11 1.363224
O6 C12 1.449365
C8 H19 1.090444
C8 H20 1.089226
C8 C9 1.516887
C9 H21 1.091324
C9 C10 1.518942
C9 H22 1.093966
C10 H23 1.090701
C10 H24 1.089869
C10 H25 1.091334
C11 C13 1.391158
C11 C14 1.385658
C12 C15 1.506783
C12 H27 1.087860
C12 H26 1.090543
C13 C16 1.386066
C14 C17 1.384562
C14 H28 1.081548
C15 H30 1.089296
C15 H29 1.090638
C15 H31 1.089506
C16 H32 1.081665
C16 C18 1.385957
C17 H33 1.081282
C17 C18 1.386402

Solvation input

CPCM Dielectric -0.02055128Eh

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 -4428.06472178 Eh
Nuclear Repulsion 2247.70780788 Eh
Electronic Energy -6675.77252966 Eh
One Electron Energy -10607.68608045 Eh
Two Electron Energy 3931.91355079 Eh
Potential Energy -8847.48685601 Eh
Kinetic Energy 4419.42213423 Eh
Virial Ratio 2.00195559
Dispersion correction -0.017588086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.94942 69.69752 -0.25189
y -5.50470 5.86753 0.36283
z -7.47852 7.25959 -0.21893
μ [Debye] 1.25305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06472178 Eh
Final Single Point Energy -4428.08230986
CPCM Dielectric -0.02055128 Eh
Nuclear Repulsion 2247.70780788 Eh
Dispersion correction -0.017588086 Eh

Report data Creative Commons License
This HTML file Creative Commons License