GENERAL INFO

Title: Profenofos_CONF802_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395128
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 1.883811
Cl2 C13 1.721105
S3 P4 2.051491
S3 C8 1.837797
P4 O6 1.589433
P4 O7 1.480798
P4 O5 1.632260
O5 C11 1.373206
O6 C12 1.448527
C8 H19 1.088438
C8 C9 1.516478
C8 H20 1.091517
C9 H21 1.093579
C9 H22 1.090074
C9 C10 1.518368
C10 H23 1.091379
C10 H24 1.089867
C10 H25 1.090423
C11 C13 1.389163
C11 C14 1.384151
C12 H27 1.088031
C12 H26 1.090045
C12 C15 1.507135
C13 C16 1.385660
C14 H28 1.081744
C14 C17 1.385024
C15 H31 1.089690
C15 H30 1.090384
C15 H29 1.090011
C16 C18 1.386289
C16 H32 1.081246
C17 C18 1.386360
C17 H33 1.081007

Solvation input

CPCM Dielectric -0.02499735Eh

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 -4428.05404584 Eh
Nuclear Repulsion 2292.78269676 Eh
Electronic Energy -6720.83674260 Eh
One Electron Energy -10697.38309991 Eh
Two Electron Energy 3976.54635730 Eh
Potential Energy -8847.47704190 Eh
Kinetic Energy 4419.42299605 Eh
Virial Ratio 2.00195298
Dispersion correction -0.020022229 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -65.63668 65.55836 -0.07832
y -22.33655 21.88618 -0.45037
z -4.58844 6.26398 1.67553
μ [Debye] 4.41453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05404584 Eh
Final Single Point Energy -4428.07406807
CPCM Dielectric -0.02499735 Eh
Nuclear Repulsion 2292.78269676 Eh
Dispersion correction -0.020022229 Eh

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