GENERAL INFO

Title: Profenofos_CONF854_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395384
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 1.884148
Cl2 C13 1.720514
S3 P4 2.063234
S3 C8 1.840414
P4 O7 1.475223
P4 O6 1.582383
P4 O5 1.625652
O5 C11 1.365208
O6 C12 1.447385
C8 H19 1.090557
C8 H20 1.088260
C8 C9 1.519045
C9 H21 1.093020
C9 H22 1.093237
C9 C10 1.519586
C10 H24 1.090434
C10 H25 1.091635
C10 H23 1.090908
C11 C13 1.390779
C11 C14 1.384395
C12 C15 1.505864
C12 H27 1.090471
C12 H26 1.091189
C13 C16 1.384896
C14 C17 1.386114
C14 H28 1.082110
C15 H31 1.090411
C15 H30 1.089469
C15 H29 1.090272
C16 H32 1.081487
C16 C18 1.386398
C17 H33 1.081421
C17 C18 1.386161

Solvation input

CPCM Dielectric -0.02262291Eh

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 -4428.06574991 Eh
Nuclear Repulsion 2243.70908206 Eh
Electronic Energy -6671.77483197 Eh
One Electron Energy -10599.49232957 Eh
Two Electron Energy 3927.71749759 Eh
Potential Energy -8847.48653699 Eh
Kinetic Energy 4419.42078708 Eh
Virial Ratio 2.00195613
Dispersion correction -0.017025817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -64.71332 64.58573 -0.12759
y -21.71838 20.57049 -1.14790
z -10.37881 11.67013 1.29133
μ [Debye] 4.40360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06574991 Eh
Final Single Point Energy -4428.08277573
CPCM Dielectric -0.02262291 Eh
Nuclear Repulsion 2243.70908206 Eh
Dispersion correction -0.017025817 Eh

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