GENERAL INFO

Title: Profenofos_CONF776_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395144
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 1.882649
Cl2 C13 1.721596
S3 P4 2.052660
S3 C8 1.840046
P4 O6 1.589331
P4 O5 1.630685
P4 O7 1.482228
O5 C11 1.373155
O6 C12 1.451873
C8 H19 1.091183
C8 C9 1.516686
C8 H20 1.088893
C9 H21 1.090620
C9 H22 1.093597
C9 C10 1.518354
C10 H24 1.091204
C10 H23 1.089954
C10 H25 1.090762
C11 C14 1.384451
C11 C13 1.389425
C12 C15 1.505907
C12 H27 1.088167
C12 H26 1.090481
C13 C16 1.385925
C14 C17 1.385097
C14 H28 1.081724
C15 H31 1.090185
C15 H30 1.089716
C15 H29 1.090579
C16 H32 1.081647
C16 C18 1.386195
C17 H33 1.081035
C17 C18 1.386338

Solvation input

CPCM Dielectric -0.02577945Eh

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 -4428.05475545 Eh
Nuclear Repulsion 2246.36990431 Eh
Electronic Energy -6674.42465976 Eh
One Electron Energy -10605.45333146 Eh
Two Electron Energy 3931.02867170 Eh
Potential Energy -8847.46918549 Eh
Kinetic Energy 4419.41443004 Eh
Virial Ratio 2.00195508
Dispersion correction -0.017917060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.01160 71.44994 -0.56166
y -19.09252 19.31401 0.22149
z -5.56654 6.52378 0.95724
μ [Debye] 2.87665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05475545 Eh
Final Single Point Energy -4428.07267251
CPCM Dielectric -0.02577945 Eh
Nuclear Repulsion 2246.36990431 Eh
Dispersion correction -0.017917060 Eh

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