GENERAL INFO

Title: Profenofos_CONF780_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395142
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 1.883602
Cl2 C13 1.720537
S3 C8 1.830991
S3 P4 2.065336
P4 O7 1.480703
P4 O6 1.584037
P4 O5 1.627488
O5 C11 1.368877
O6 C12 1.448226
C8 C9 1.516931
C8 H20 1.091755
C8 H19 1.089135
C9 H22 1.091613
C9 H21 1.092167
C9 C10 1.521553
C10 H24 1.090078
C10 H25 1.091117
C10 H23 1.091018
C11 C14 1.385332
C11 C13 1.390317
C12 H27 1.090753
C12 C15 1.505107
C12 H26 1.091543
C13 C16 1.386164
C14 C17 1.384626
C14 H28 1.081370
C15 H29 1.089840
C15 H31 1.089654
C15 H30 1.089881
C16 C18 1.386082
C16 H32 1.081510
C17 H33 1.081157
C17 C18 1.386294

Solvation input

CPCM Dielectric -0.02363631Eh

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 -4428.05574210 Eh
Nuclear Repulsion 2259.20934805 Eh
Electronic Energy -6687.26509014 Eh
One Electron Energy -10630.92279718 Eh
Two Electron Energy 3943.65770704 Eh
Potential Energy -8847.47918290 Eh
Kinetic Energy 4419.42344080 Eh
Virial Ratio 2.00195326
Dispersion correction -0.017807565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.77414 66.73284 -1.04129
y 2.09974 -2.47883 -0.37910
z -6.02072 5.95091 -0.06980
μ [Debye] 2.82229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0557421 Eh
Final Single Point Energy -4428.07354966
CPCM Dielectric -0.02363631 Eh
Nuclear Repulsion 2259.20934805 Eh
Dispersion correction -0.017807565 Eh

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