GENERAL INFO

Title: Profenofos_CONF572_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395216
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 1.882724
Cl2 C13 1.720516
S3 C8 1.837041
S3 P4 2.057989
P4 O7 1.480264
P4 O5 1.629611
P4 O6 1.584134
O5 C11 1.369869
O6 C12 1.452859
C8 C9 1.515864
C8 H20 1.090845
C8 H19 1.090263
C9 C10 1.521941
C9 H22 1.091812
C9 H21 1.090510
C10 H23 1.090071
C10 H25 1.091369
C10 H24 1.091263
C11 C13 1.389690
C11 C14 1.384171
C12 H26 1.091159
C12 H27 1.088796
C12 C15 1.507189
C13 C16 1.385662
C14 C17 1.385205
C14 H28 1.082039
C15 H31 1.089237
C15 H29 1.090920
C15 H30 1.090056
C16 H32 1.081493
C16 C18 1.386275
C17 H33 1.081119
C17 C18 1.386413

Solvation input

CPCM Dielectric -0.02548720Eh

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 -4428.05490117 Eh
Nuclear Repulsion 2223.65613179 Eh
Electronic Energy -6651.71103295 Eh
One Electron Energy -10560.19083603 Eh
Two Electron Energy 3908.47980307 Eh
Potential Energy -8847.47452021 Eh
Kinetic Energy 4419.41961904 Eh
Virial Ratio 2.00195394
Dispersion correction -0.016652895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.16251 76.02498 -1.13753
y -14.23450 13.82380 -0.41070
z -4.28313 5.06496 0.78182
μ [Debye] 3.66046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05490117 Eh
Final Single Point Energy -4428.07155406
CPCM Dielectric -0.0254872 Eh
Nuclear Repulsion 2223.65613179 Eh
Dispersion correction -0.016652895 Eh

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