GENERAL INFO

Title: Profenofos_CONF622_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395195
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 1.883402
Cl2 C13 1.721054
S3 C8 1.833645
S3 P4 2.053144
P4 O6 1.589923
P4 O5 1.624295
P4 O7 1.480796
O5 C11 1.372514
O6 C12 1.446847
C8 C9 1.516870
C8 H20 1.091552
C8 H19 1.089078
C9 H21 1.089589
C9 H22 1.091696
C9 C10 1.521685
C10 H23 1.090930
C10 H24 1.091369
C10 H25 1.089976
C11 C13 1.389131
C11 C14 1.384132
C12 H26 1.088079
C12 C15 1.508143
C12 H27 1.090502
C13 C16 1.385622
C14 C17 1.385425
C14 H28 1.081718
C15 H31 1.089819
C15 H29 1.090436
C15 H30 1.090136
C16 H32 1.081415
C16 C18 1.386210
C17 C18 1.386033
C17 H33 1.080984

Solvation input

CPCM Dielectric -0.02551081Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05576153 Eh
Nuclear Repulsion 2260.80249243 Eh
Electronic Energy -6688.85825395 Eh
One Electron Energy -10633.52230532 Eh
Two Electron Energy 3944.66405137 Eh
Potential Energy -8847.47341406 Eh
Kinetic Energy 4419.41765254 Eh
Virial Ratio 2.00195458
Dispersion correction -0.018747584 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -75.28596 74.77484 -0.51113
y -17.49215 16.86523 -0.62692
z 1.09262 0.63054 1.72316
μ [Debye] 4.83847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05576153 Eh
Final Single Point Energy -4428.07450911
CPCM Dielectric -0.02551081 Eh
Nuclear Repulsion 2260.80249243 Eh
Dispersion correction -0.018747584 Eh

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