GENERAL INFO

Title: Profenofos_CONF780_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395426
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 1.884122
Cl2 C13 1.720587
S3 P4 2.067763
S3 C8 1.831460
P4 O7 1.479008
P4 O6 1.585804
P4 O5 1.626791
O5 C11 1.365352
O6 C12 1.447396
C8 C9 1.517034
C8 H20 1.092070
C8 H19 1.089461
C9 H22 1.091862
C9 H21 1.092300
C9 C10 1.521688
C10 H24 1.090440
C10 H25 1.091471
C10 H23 1.091367
C11 C14 1.385744
C11 C13 1.390755
C12 H27 1.091187
C12 C15 1.505453
C12 H26 1.091821
C13 C16 1.386551
C14 C17 1.384551
C14 H28 1.081485
C15 H29 1.090249
C15 H31 1.090434
C15 H30 1.090347
C16 C18 1.385855
C16 H32 1.081754
C17 H33 1.081300
C17 C18 1.386216

Solvation input

CPCM Dielectric -0.01944006Eh

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 -4428.06779997 Eh
Nuclear Repulsion 2256.37407598 Eh
Electronic Energy -6684.44187595 Eh
One Electron Energy -10625.11917889 Eh
Two Electron Energy 3940.67730295 Eh
Potential Energy -8847.47999220 Eh
Kinetic Energy 4419.41219223 Eh
Virial Ratio 2.00195854
Dispersion correction -0.017732437 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.14535 67.11712 -1.02822
y 1.70643 -2.05729 -0.35086
z -6.34101 6.22299 -0.11802
μ [Debye] 2.77775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06779997 Eh
Final Single Point Energy -4428.08553241
CPCM Dielectric -0.01944006 Eh
Nuclear Repulsion 2256.37407598 Eh
Dispersion correction -0.017732437 Eh

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