GENERAL INFO

Title: Profenofos_CONF771_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395148
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 1.883793
Cl2 C13 1.720491
S3 C8 1.832275
S3 P4 2.062191
P4 O6 1.581110
P4 O7 1.481547
P4 O5 1.637327
O5 C11 1.367802
O6 C12 1.452827
C8 H20 1.091656
C8 H19 1.089095
C8 C9 1.516982
C9 H22 1.091645
C9 H21 1.091768
C9 C10 1.521764
C10 H24 1.091152
C10 H25 1.090065
C10 H23 1.091090
C11 C14 1.385480
C11 C13 1.390399
C12 H27 1.091378
C12 H26 1.087928
C12 C15 1.507234
C13 C16 1.386377
C14 C17 1.384666
C14 H28 1.081289
C15 H29 1.089742
C15 H31 1.089521
C15 H30 1.090122
C16 H32 1.081719
C16 C18 1.386213
C17 H33 1.081101
C17 C18 1.386304

Solvation input

CPCM Dielectric -0.02404563Eh

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 -4428.05457788 Eh
Nuclear Repulsion 2273.11361331 Eh
Electronic Energy -6701.16819119 Eh
One Electron Energy -10658.68563558 Eh
Two Electron Energy 3957.51744439 Eh
Potential Energy -8847.47098080 Eh
Kinetic Energy 4419.41640292 Eh
Virial Ratio 2.00195460
Dispersion correction -0.018367871 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.09360 61.92695 -0.16665
y 1.17289 -0.73395 0.43894
z -8.73573 8.57826 -0.15747
μ [Debye] 1.25874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05457788 Eh
Final Single Point Energy -4428.07294575
CPCM Dielectric -0.02404563 Eh
Nuclear Repulsion 2273.11361331 Eh
Dispersion correction -0.018367871 Eh

Report data Creative Commons License
This HTML file Creative Commons License