GENERAL INFO

Title: Profenofos_CONF763_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395152
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 1.883265
Cl2 C13 1.721695
S3 P4 2.053165
S3 C8 1.834986
P4 O7 1.481044
P4 O6 1.588313
P4 O5 1.631573
O5 C11 1.373926
O6 C12 1.451192
C8 C9 1.516800
C8 H20 1.089719
C8 H19 1.090984
C9 H22 1.090018
C9 H21 1.091529
C9 C10 1.521360
C10 H25 1.090080
C10 H24 1.091061
C10 H23 1.091143
C11 C13 1.389257
C11 C14 1.384306
C12 H27 1.088061
C12 H26 1.090211
C12 C15 1.506626
C13 C16 1.386037
C14 C17 1.385101
C14 H28 1.081687
C15 H30 1.089696
C15 H29 1.089337
C15 H31 1.090324
C16 C18 1.386591
C16 H32 1.081581
C17 C18 1.386229
C17 H33 1.080960

Solvation input

CPCM Dielectric -0.02569281Eh

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 -4428.05524238 Eh
Nuclear Repulsion 2252.39363098 Eh
Electronic Energy -6680.44887336 Eh
One Electron Energy -10617.47665302 Eh
Two Electron Energy 3937.02777966 Eh
Potential Energy -8847.48146273 Eh
Kinetic Energy 4419.42622035 Eh
Virial Ratio 2.00195252
Dispersion correction -0.018064425 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.87253 66.24695 -0.62558
y -18.21113 18.53507 0.32394
z -7.37103 8.27728 0.90625
μ [Debye] 2.91762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05524238 Eh
Final Single Point Energy -4428.07330681
CPCM Dielectric -0.02569281 Eh
Nuclear Repulsion 2252.39363098 Eh
Dispersion correction -0.018064425 Eh

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