GENERAL INFO

Title: Profenofos_CONF881_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395104
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 1.883800
Cl2 C13 1.720899
S3 P4 2.048250
S3 C8 1.840952
P4 O5 1.633821
P4 O6 1.586250
P4 O7 1.479962
O5 C11 1.374382
O6 C12 1.447137
C8 H19 1.089281
C8 H20 1.088878
C8 C9 1.517768
C9 C10 1.518447
C9 H22 1.093291
C9 H21 1.092534
C10 H24 1.090853
C10 H23 1.091007
C10 H25 1.089940
C11 C13 1.389481
C11 C14 1.384988
C12 H27 1.088703
C12 H26 1.090465
C12 C15 1.507855
C13 C16 1.386220
C14 H28 1.081771
C14 C17 1.385004
C15 H29 1.090042
C15 H31 1.090433
C15 H30 1.091015
C16 C18 1.386168
C16 H32 1.081448
C17 C18 1.386557
C17 H33 1.081266

Solvation input

CPCM Dielectric -0.02536781Eh

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 -4428.05390910 Eh
Nuclear Repulsion 2284.28654096 Eh
Electronic Energy -6712.34045006 Eh
One Electron Energy -10680.50007437 Eh
Two Electron Energy 3968.15962431 Eh
Potential Energy -8847.46927986 Eh
Kinetic Energy 4419.41537076 Eh
Virial Ratio 2.00195468
Dispersion correction -0.019879078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.83357 67.43330 -0.40027
y -23.07843 22.58962 -0.48882
z -3.25968 4.94931 1.68964
μ [Debye] 4.58514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0539091 Eh
Final Single Point Energy -4428.07378818
CPCM Dielectric -0.02536781 Eh
Nuclear Repulsion 2284.28654096 Eh
Dispersion correction -0.019879078 Eh

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