GENERAL INFO

Title: Profenofos_CONF583_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395213
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 1.883236
Cl2 C13 1.721162
S3 C8 1.831546
S3 P4 2.065320
P4 O7 1.480930
P4 O6 1.584152
P4 O5 1.628629
O5 C11 1.366667
O6 C12 1.446171
C8 C9 1.516144
C8 H20 1.091569
C8 H19 1.089057
C9 H21 1.092377
C9 C10 1.521336
C9 H22 1.091151
C10 H23 1.090995
C10 H24 1.090042
C10 H25 1.091104
C11 C13 1.389995
C11 C14 1.385217
C12 H26 1.091874
C12 C15 1.508667
C12 H27 1.087874
C13 C16 1.386140
C14 C17 1.384319
C14 H28 1.081445
C15 H30 1.089084
C15 H31 1.090133
C15 H29 1.089806
C16 H32 1.081599
C16 C18 1.386184
C17 H33 1.081029
C17 C18 1.386309

Solvation input

CPCM Dielectric -0.02384505Eh

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 -4428.05438107 Eh
Nuclear Repulsion 2257.26833879 Eh
Electronic Energy -6685.32271986 Eh
One Electron Energy -10627.19506517 Eh
Two Electron Energy 3941.87234531 Eh
Potential Energy -8847.47843872 Eh
Kinetic Energy 4419.42405765 Eh
Virial Ratio 2.00195282
Dispersion correction -0.017795082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.99203 68.71761 -1.27442
y -2.63559 2.43168 -0.20391
z -6.44117 6.35720 -0.08397
μ [Debye] 3.28745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05438107 Eh
Final Single Point Energy -4428.07217615
CPCM Dielectric -0.02384505 Eh
Nuclear Repulsion 2257.26833879 Eh
Dispersion correction -0.017795082 Eh

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