GENERAL INFO

Title: Profenofos_CONF775_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395145
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 1.882694
Cl2 C13 1.721282
S3 P4 2.051675
S3 C8 1.840186
P4 O5 1.635337
P4 O7 1.480305
P4 O6 1.581575
O5 C11 1.367216
O6 C12 1.452489
C8 C9 1.516871
C8 H19 1.088200
C8 H20 1.090566
C9 H22 1.090707
C9 H21 1.093640
C9 C10 1.518348
C10 H24 1.090975
C10 H23 1.089933
C10 H25 1.091150
C11 C14 1.386257
C11 C13 1.390132
C12 H27 1.087735
C12 H26 1.090446
C12 C15 1.507228
C13 C16 1.386336
C14 C17 1.384362
C14 H28 1.081179
C15 H31 1.089742
C15 H30 1.089495
C15 H29 1.090270
C16 H32 1.081382
C16 C18 1.385405
C17 C18 1.386434
C17 H33 1.081129

Solvation input

CPCM Dielectric -0.02597887Eh

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 -4428.05476934 Eh
Nuclear Repulsion 2237.05153901 Eh
Electronic Energy -6665.10630835 Eh
One Electron Energy -10586.50985133 Eh
Two Electron Energy 3921.40354298 Eh
Potential Energy -8847.48159171 Eh
Kinetic Energy 4419.42682237 Eh
Virial Ratio 2.00195228
Dispersion correction -0.017428154 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.17866 81.82100 -1.35767
y -11.98701 11.99387 0.00686
z 5.70499 -3.96259 1.74241
μ [Debye] 5.61460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05476934 Eh
Final Single Point Energy -4428.07219749
CPCM Dielectric -0.02597887 Eh
Nuclear Repulsion 2237.05153901 Eh
Dispersion correction -0.017428154 Eh

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