GENERAL INFO

Title: Profenofos_CONF565_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395221
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 1.883301
Cl2 C13 1.721623
S3 P4 2.060317
S3 C8 1.832739
P4 O7 1.480053
P4 O5 1.629021
P4 O6 1.583403
O5 C11 1.367172
O6 C12 1.451660
C8 C9 1.516214
C8 H19 1.091432
C8 H20 1.089423
C9 H22 1.092503
C9 H21 1.091598
C9 C10 1.521928
C10 H23 1.091102
C10 H25 1.089808
C10 H24 1.091140
C11 C13 1.389806
C11 C14 1.385165
C12 H27 1.091929
C12 H26 1.088352
C12 C15 1.507771
C13 C16 1.385450
C14 H28 1.082536
C14 C17 1.384583
C15 H29 1.089947
C15 H31 1.089193
C15 H30 1.090083
C16 H32 1.081420
C16 C18 1.385962
C17 H33 1.081132
C17 C18 1.386112

Solvation input

CPCM Dielectric -0.02418040Eh

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 -4428.05479720 Eh
Nuclear Repulsion 2202.78395342 Eh
Electronic Energy -6630.83875063 Eh
One Electron Energy -10518.09819451 Eh
Two Electron Energy 3887.25944388 Eh
Potential Energy -8847.48603412 Eh
Kinetic Energy 4419.43123692 Eh
Virial Ratio 2.00195128
Dispersion correction -0.016673484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.62240 85.38507 -1.23733
y -20.69538 20.09555 -0.59983
z -5.11680 5.29774 0.18095
μ [Debye] 3.52525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0547972 Eh
Final Single Point Energy -4428.07147069
CPCM Dielectric -0.0241804 Eh
Nuclear Repulsion 2202.78395342 Eh
Dispersion correction -0.016673484 Eh

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