GENERAL INFO

Title: Profenofos_CONF571_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395217
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 1.883054
Cl2 C13 1.720422
S3 C8 1.836627
S3 P4 2.060287
P4 O5 1.630227
P4 O7 1.480271
P4 O6 1.583601
O5 C11 1.369801
O6 C12 1.452722
C8 C9 1.516450
C8 H20 1.090816
C8 H19 1.090181
C9 C10 1.521239
C9 H21 1.090692
C9 H22 1.091813
C10 H25 1.089901
C10 H24 1.090985
C10 H23 1.091108
C11 C13 1.389554
C11 C14 1.384172
C12 H26 1.090933
C12 H27 1.088422
C12 C15 1.506699
C13 C16 1.385420
C14 C17 1.385132
C14 H28 1.081870
C15 H29 1.089050
C15 H30 1.090380
C15 H31 1.089752
C16 H32 1.081375
C16 C18 1.386288
C17 H33 1.081058
C17 C18 1.386351

Solvation input

CPCM Dielectric -0.02507559Eh

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 -4428.05492236 Eh
Nuclear Repulsion 2228.02240623 Eh
Electronic Energy -6656.07732859 Eh
One Electron Energy -10568.90301153 Eh
Two Electron Energy 3912.82568294 Eh
Potential Energy -8847.47989792 Eh
Kinetic Energy 4419.42497556 Eh
Virial Ratio 2.00195273
Dispersion correction -0.016695459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -74.45609 73.44947 -1.00662
y -12.42999 11.98280 -0.44719
z -3.65577 4.41807 0.76229
μ [Debye] 3.40483

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05492236 Eh
Final Single Point Energy -4428.07161782
CPCM Dielectric -0.02507559 Eh
Nuclear Repulsion 2228.02240623 Eh
Dispersion correction -0.016695459 Eh

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