GENERAL INFO

Title: Profenofos_CONF578_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395215
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 1.882942
Cl2 C13 1.720384
S3 C8 1.836531
S3 P4 2.058313
P4 O7 1.480203
P4 O5 1.629775
P4 O6 1.584134
O5 C11 1.370155
O6 C12 1.451720
C8 C9 1.516000
C8 H20 1.090867
C8 H19 1.090349
C9 C10 1.521301
C9 H22 1.091468
C9 H21 1.090291
C10 H24 1.089866
C10 H23 1.090867
C10 H25 1.090851
C11 C13 1.389647
C11 C14 1.384053
C12 H26 1.090650
C12 H27 1.088063
C12 C15 1.506425
C13 C16 1.385509
C14 C17 1.385069
C14 H28 1.082011
C15 H30 1.088861
C15 H31 1.089892
C15 H29 1.089631
C16 H32 1.081426
C16 C18 1.386288
C17 H33 1.081019
C17 C18 1.386270

Solvation input

CPCM Dielectric -0.02550352Eh

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 -4428.05490963 Eh
Nuclear Repulsion 2223.47348166 Eh
Electronic Energy -6651.52839128 Eh
One Electron Energy -10559.82688190 Eh
Two Electron Energy 3908.29849061 Eh
Potential Energy -8847.48723224 Eh
Kinetic Energy 4419.43232262 Eh
Virial Ratio 2.00195106
Dispersion correction -0.016626842 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.73990 76.56365 -1.17626
y -14.07676 13.66071 -0.41605
z -4.26075 5.02928 0.76853
μ [Debye] 3.72469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05490963 Eh
Final Single Point Energy -4428.07153647
CPCM Dielectric -0.02550352 Eh
Nuclear Repulsion 2223.47348166 Eh
Dispersion correction -0.016626842 Eh

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