GENERAL INFO

Title: Profenofos_CONF815_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395403
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 1.884066
Cl2 C13 1.722111
S3 C8 1.836483
S3 P4 2.057205
P4 O7 1.477711
P4 O5 1.628947
P4 O6 1.588090
O5 C11 1.362577
O6 C12 1.447838
C8 H20 1.089530
C8 C9 1.519917
C8 H19 1.089595
C9 H21 1.092640
C9 C10 1.521588
C9 H22 1.092331
C10 H23 1.091232
C10 H25 1.090488
C10 H24 1.091091
C11 C13 1.390508
C11 C14 1.385883
C12 H26 1.088718
C12 C15 1.507729
C12 H27 1.091000
C13 C16 1.385392
C14 C17 1.384856
C14 H28 1.082297
C15 H31 1.090172
C15 H30 1.090873
C15 H29 1.090178
C16 H32 1.081625
C16 C18 1.385742
C17 C18 1.386067
C17 H33 1.081349

Solvation input

CPCM Dielectric -0.02096819Eh

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 -4428.06636015 Eh
Nuclear Repulsion 2193.18177529 Eh
Electronic Energy -6621.24813544 Eh
One Electron Energy -10498.71181620 Eh
Two Electron Energy 3877.46368076 Eh
Potential Energy -8847.48112413 Eh
Kinetic Energy 4419.41476398 Eh
Virial Ratio 2.00195763
Dispersion correction -0.015925788 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.55662 80.39111 -1.16551
y -18.14970 18.48040 0.33070
z -2.54704 2.68753 0.14049
μ [Debye] 3.10007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06636015 Eh
Final Single Point Energy -4428.08228594
CPCM Dielectric -0.02096819 Eh
Nuclear Repulsion 2193.18177529 Eh
Dispersion correction -0.015925788 Eh

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