GENERAL INFO

Title: Profenofos_CONF817_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395123
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 1.883279
Cl2 C13 1.721214
S3 C8 1.838779
S3 P4 2.058617
P4 O7 1.480792
P4 O5 1.623623
P4 O6 1.588994
O5 C11 1.367726
O6 C12 1.448769
C8 H20 1.088733
C8 H19 1.090738
C8 C9 1.517019
C9 C10 1.518547
C9 H21 1.090833
C9 H22 1.093597
C10 H23 1.091294
C10 H24 1.091154
C10 H25 1.089969
C11 C14 1.384865
C11 C13 1.389477
C12 H27 1.088245
C12 H26 1.092770
C12 C15 1.506819
C13 C16 1.385456
C14 H28 1.082330
C14 C17 1.385194
C15 H31 1.089584
C15 H29 1.089283
C15 H30 1.089951
C16 H32 1.081566
C16 C18 1.386207
C17 C18 1.386480
C17 H33 1.081194

Solvation input

CPCM Dielectric -0.02515002Eh

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 -4428.05424108 Eh
Nuclear Repulsion 2205.50379068 Eh
Electronic Energy -6633.55803176 Eh
One Electron Energy -10523.71765066 Eh
Two Electron Energy 3890.15961890 Eh
Potential Energy -8847.47995465 Eh
Kinetic Energy 4419.42571357 Eh
Virial Ratio 2.00195241
Dispersion correction -0.016483668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.57426 83.93302 -1.64124
y -18.52444 18.78786 0.26342
z -4.47329 4.52143 0.04814
μ [Debye] 4.22686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05424108 Eh
Final Single Point Energy -4428.07072475
CPCM Dielectric -0.02515002 Eh
Nuclear Repulsion 2205.50379068 Eh
Dispersion correction -0.016483668 Eh

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