GENERAL INFO

Title: Profenofos_CONF496_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395243
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 1.882885
Cl2 C13 1.719516
S3 P4 2.064961
S3 C8 1.837598
P4 O6 1.592784
P4 O5 1.626323
P4 O7 1.480300
O5 C11 1.370361
O6 C12 1.450716
C8 H20 1.089403
C8 C9 1.516929
C8 H19 1.091393
C9 H22 1.091721
C9 H21 1.091490
C9 C10 1.521777
C10 H25 1.091008
C10 H24 1.090948
C10 H23 1.090009
C11 C14 1.384568
C11 C13 1.390845
C12 H27 1.087832
C12 C15 1.508100
C12 H26 1.090446
C13 C16 1.385325
C14 H28 1.081721
C14 C17 1.385290
C15 H31 1.090282
C15 H30 1.090228
C15 H29 1.089964
C16 C18 1.386479
C16 H32 1.081536
C17 C18 1.386254
C17 H33 1.081070

Solvation input

CPCM Dielectric -0.02869145Eh

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 -4428.05340956 Eh
Nuclear Repulsion 2245.06161552 Eh
Electronic Energy -6673.11502508 Eh
One Electron Energy -10602.49352675 Eh
Two Electron Energy 3929.37850167 Eh
Potential Energy -8847.46559840 Eh
Kinetic Energy 4419.41218885 Eh
Virial Ratio 2.00195529
Dispersion correction -0.017272534 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.02983 80.66456 -0.36527
y -12.67778 11.64714 -1.03063
z 1.52983 0.34623 1.87606
μ [Debye] 5.51941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05340956 Eh
Final Single Point Energy -4428.07068209
CPCM Dielectric -0.02869145 Eh
Nuclear Repulsion 2245.06161552 Eh
Dispersion correction -0.017272534 Eh

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