GENERAL INFO

Title: Profenofos_CONF432_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395265
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 1.883516
Cl2 C13 1.721773
S3 P4 2.064169
S3 C8 1.835245
P4 O6 1.580591
P4 O7 1.480482
P4 O5 1.635885
O5 C11 1.367009
O6 C12 1.452953
C8 H20 1.091450
C8 H19 1.087922
C8 C9 1.515946
C9 H21 1.093315
C9 H22 1.092210
C9 C10 1.518499
C10 H23 1.090841
C10 H25 1.090013
C10 H24 1.091228
C11 C13 1.389959
C11 C14 1.384188
C12 H27 1.090572
C12 H26 1.087751
C12 C15 1.507477
C13 C16 1.385568
C14 H28 1.081787
C14 C17 1.385021
C15 H30 1.090136
C15 H31 1.089076
C15 H29 1.089748
C16 H32 1.081506
C16 C18 1.386670
C17 H33 1.081189
C17 C18 1.386233

Solvation input

CPCM Dielectric -0.02488150Eh

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 -4428.05454785 Eh
Nuclear Repulsion 2280.30677164 Eh
Electronic Energy -6708.36131949 Eh
One Electron Energy -10673.12389638 Eh
Two Electron Energy 3964.76257689 Eh
Potential Energy -8847.48295170 Eh
Kinetic Energy 4419.42840385 Eh
Virial Ratio 2.00195187
Dispersion correction -0.019064248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.52941 62.17554 -0.35387
y -4.99250 4.36917 -0.62333
z -0.21957 1.02496 0.80539
μ [Debye] 2.74044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05454785 Eh
Final Single Point Energy -4428.0736121
CPCM Dielectric -0.0248815 Eh
Nuclear Repulsion 2280.30677164 Eh
Dispersion correction -0.019064248 Eh

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