GENERAL INFO

Title: Profenofos_CONF646_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395191
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 1.883445
Cl2 C13 1.721496
S3 P4 2.052448
S3 C8 1.839323
P4 O5 1.636131
P4 O7 1.478070
P4 O6 1.581157
O5 C11 1.369479
O6 C12 1.454983
C8 H19 1.089452
C8 C9 1.516664
C8 H20 1.090934
C9 H22 1.090678
C9 H21 1.093393
C9 C10 1.518645
C10 H24 1.091053
C10 H23 1.089944
C10 H25 1.091518
C11 C13 1.389748
C11 C14 1.384392
C12 C15 1.506287
C12 H26 1.091187
C12 H27 1.088292
C13 C16 1.385052
C14 H28 1.082202
C14 C17 1.385896
C15 H30 1.090228
C15 H29 1.088884
C15 H31 1.089695
C16 C18 1.386283
C16 H32 1.081349
C17 H33 1.081110
C17 C18 1.386159

Solvation input

CPCM Dielectric -0.02904116Eh

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 -4428.05560092 Eh
Nuclear Repulsion 2237.73727734 Eh
Electronic Energy -6665.79287826 Eh
One Electron Energy -10587.94321334 Eh
Two Electron Energy 3922.15033508 Eh
Potential Energy -8847.48480818 Eh
Kinetic Energy 4419.42920727 Eh
Virial Ratio 2.00195192
Dispersion correction -0.017730536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.13320 81.84851 -1.28469
y -19.11497 18.09600 -1.01897
z 9.24529 -6.95929 2.28600
μ [Debye] 7.15079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05560092 Eh
Final Single Point Energy -4428.07333145
CPCM Dielectric -0.02904116 Eh
Nuclear Repulsion 2237.73727734 Eh
Dispersion correction -0.017730536 Eh

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