GENERAL INFO

Title: Profenofos_CONF535_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395468
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 1.883547
Cl2 C13 1.721825
S3 C8 1.832933
S3 P4 2.067554
P4 O6 1.581227
P4 O7 1.477887
P4 O5 1.637364
O5 C11 1.364111
O6 C12 1.449738
C8 C9 1.516453
C8 H20 1.091639
C8 H19 1.089019
C9 H22 1.092265
C9 H21 1.091575
C9 C10 1.521736
C10 H23 1.090465
C10 H24 1.091503
C10 H25 1.091368
C11 C14 1.384778
C11 C13 1.390662
C12 H27 1.090927
C12 H26 1.088459
C12 C15 1.508140
C13 C16 1.385399
C14 C17 1.385046
C14 H28 1.082165
C15 H30 1.090573
C15 H31 1.089222
C15 H29 1.090150
C16 H32 1.081626
C16 C18 1.386367
C17 H33 1.081357
C17 C18 1.386162

Solvation input

CPCM Dielectric -0.01981547Eh

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 -4428.06633201 Eh
Nuclear Repulsion 2267.57349142 Eh
Electronic Energy -6695.63982343 Eh
One Electron Energy -10647.60633396 Eh
Two Electron Energy 3951.96651054 Eh
Potential Energy -8847.48791332 Eh
Kinetic Energy 4419.42158131 Eh
Virial Ratio 2.00195608
Dispersion correction -0.018263816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.11336 62.76696 -0.34640
y -5.48229 5.03773 -0.44457
z -3.69540 4.47082 0.77542
μ [Debye] 2.43656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06633201 Eh
Final Single Point Energy -4428.08459583
CPCM Dielectric -0.01981547 Eh
Nuclear Repulsion 2267.57349142 Eh
Dispersion correction -0.018263816 Eh

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