GENERAL INFO

Title: Profenofos_CONF216_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395322
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 1.883042
Cl2 C13 1.720668
S3 P4 2.062895
S3 C8 1.838075
P4 O5 1.627807
P4 O6 1.584686
P4 O7 1.479247
O5 C11 1.369618
O6 C12 1.448902
C8 H20 1.089043
C8 H19 1.090418
C8 C9 1.517330
C9 H21 1.090381
C9 H22 1.093155
C9 C10 1.518707
C10 H24 1.089486
C10 H23 1.090200
C10 H25 1.090655
C11 C14 1.383304
C11 C13 1.390380
C12 H27 1.089658
C12 C15 1.507216
C12 H26 1.087207
C13 C16 1.385171
C14 C17 1.385675
C14 H28 1.081417
C15 H29 1.089973
C15 H30 1.089021
C15 H31 1.090107
C16 C18 1.386753
C16 H32 1.081485
C17 C18 1.385719
C17 H33 1.080907

Solvation input

CPCM Dielectric -0.02608811Eh

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 -4428.05279802 Eh
Nuclear Repulsion 2242.57638513 Eh
Electronic Energy -6670.62918316 Eh
One Electron Energy -10597.60218251 Eh
Two Electron Energy 3926.97299935 Eh
Potential Energy -8847.49546345 Eh
Kinetic Energy 4419.44266543 Eh
Virial Ratio 2.00194824
Dispersion correction -0.017393630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.38867 81.17387 -0.21480
y -25.66510 24.58410 -1.08100
z -5.50624 6.82261 1.31637
μ [Debye] 4.36386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05279802 Eh
Final Single Point Energy -4428.07019165
CPCM Dielectric -0.02608811 Eh
Nuclear Repulsion 2242.57638513 Eh
Dispersion correction -0.017393630 Eh

Report data Creative Commons License
This HTML file Creative Commons License