GENERAL INFO

Title: Profenofos_CONF160_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395341
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 1.882665
Cl2 C13 1.720465
S3 P4 2.069552
S3 C8 1.834579
P4 O7 1.480446
P4 O5 1.625133
P4 O6 1.581508
O5 C11 1.369116
O6 C12 1.448433
C8 H19 1.091133
C8 C9 1.517227
C8 H20 1.087755
C9 H21 1.092707
C9 H22 1.093539
C9 C10 1.518292
C10 H24 1.090369
C10 H23 1.091542
C10 H25 1.091694
C11 C13 1.389638
C11 C14 1.384623
C12 C15 1.507745
C12 H27 1.088012
C12 H26 1.090081
C13 C16 1.385363
C14 H28 1.081260
C14 C17 1.385299
C15 H29 1.089984
C15 H30 1.088833
C15 H31 1.090537
C16 H32 1.081552
C16 C18 1.386243
C17 H33 1.081124
C17 C18 1.386497

Solvation input

CPCM Dielectric -0.02528558Eh

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 -4428.05379502 Eh
Nuclear Repulsion 2259.82629325 Eh
Electronic Energy -6687.88008827 Eh
One Electron Energy -10631.96506160 Eh
Two Electron Energy 3944.08497333 Eh
Potential Energy -8847.46877758 Eh
Kinetic Energy 4419.41498256 Eh
Virial Ratio 2.00195474
Dispersion correction -0.018001245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.09470 82.23514 -0.85956
y -11.62833 11.78872 0.16039
z -1.65808 2.81400 1.15592
μ [Debye] 3.68404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05379502 Eh
Final Single Point Energy -4428.07179627
CPCM Dielectric -0.02528558 Eh
Nuclear Repulsion 2259.82629325 Eh
Dispersion correction -0.018001245 Eh

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