GENERAL INFO

Title: Profenofos_CONF230_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395316
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 1.882679
Cl2 C13 1.720031
S3 C8 1.838603
S3 P4 2.071206
P4 O6 1.580871
P4 O7 1.480438
P4 O5 1.629915
O5 C11 1.369767
O6 C12 1.447218
C8 H20 1.089238
C8 C9 1.517530
C8 H19 1.087815
C9 H21 1.092408
C9 H22 1.093735
C9 C10 1.517743
C10 H24 1.090165
C10 H25 1.091051
C10 H23 1.089624
C11 C13 1.389431
C11 C14 1.385012
C12 C15 1.507293
C12 H26 1.089954
C12 H27 1.088035
C13 C16 1.386131
C14 H28 1.081235
C14 C17 1.384640
C15 H29 1.090489
C15 H31 1.090085
C15 H30 1.089263
C16 H32 1.081589
C16 C18 1.386158
C17 H33 1.081146
C17 C18 1.386274

Solvation input

CPCM Dielectric -0.02398611Eh

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 -4428.05209428 Eh
Nuclear Repulsion 2318.18926874 Eh
Electronic Energy -6746.24136301 Eh
One Electron Energy -10748.68367247 Eh
Two Electron Energy 4002.44230946 Eh
Potential Energy -8847.47366727 Eh
Kinetic Energy 4419.42157299 Eh
Virial Ratio 2.00195286
Dispersion correction -0.020124887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.18098 59.81934 -0.36164
y 1.89059 -1.67031 0.22029
z -5.46502 6.55513 1.09011
μ [Debye] 2.97255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05209428 Eh
Final Single Point Energy -4428.07221916
CPCM Dielectric -0.02398611 Eh
Nuclear Repulsion 2318.18926874 Eh
Dispersion correction -0.020124887 Eh

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