GENERAL INFO

Title: Profenofos_CONF449_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395260
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 1.882937
Cl2 C13 1.721379
S3 C8 1.839927
S3 P4 2.063620
P4 O6 1.583818
P4 O7 1.481033
P4 O5 1.633654
O5 C11 1.370845
O6 C12 1.453777
C8 H20 1.089250
C8 H19 1.088544
C8 C9 1.517402
C9 H21 1.091894
C9 H22 1.093329
C9 C10 1.517276
C10 H23 1.090224
C10 H25 1.089945
C10 H24 1.090160
C11 C14 1.384829
C11 C13 1.389897
C12 H26 1.090641
C12 H27 1.088126
C12 C15 1.507054
C13 C16 1.386077
C14 C17 1.385167
C14 H28 1.081302
C15 H29 1.090185
C15 H31 1.088957
C15 H30 1.089593
C16 H32 1.081413
C16 C18 1.386258
C17 H33 1.081138
C17 C18 1.386125

Solvation input

CPCM Dielectric -0.02480630Eh

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 -4428.05277011 Eh
Nuclear Repulsion 2281.37978901 Eh
Electronic Energy -6709.43255912 Eh
One Electron Energy -10675.69303097 Eh
Two Electron Energy 3966.26047186 Eh
Potential Energy -8847.47167031 Eh
Kinetic Energy 4419.41890020 Eh
Virial Ratio 2.00195362
Dispersion correction -0.018815371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.49203 62.72110 -0.77093
y -2.75622 2.13416 -0.62205
z -2.92152 3.66502 0.74350
μ [Debye] 3.14821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05277011 Eh
Final Single Point Energy -4428.07158548
CPCM Dielectric -0.0248063 Eh
Nuclear Repulsion 2281.37978901 Eh
Dispersion correction -0.018815371 Eh

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