GENERAL INFO

Title: Profenofos_CONF294_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395489
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 1.884126
Cl2 C13 1.721413
S3 P4 2.073273
S3 C8 1.836802
P4 O7 1.476205
P4 O5 1.631524
P4 O6 1.580502
O5 C11 1.364849
O6 C12 1.445890
C8 C9 1.516711
C8 H20 1.089087
C8 H19 1.090531
C9 H21 1.094151
C9 H22 1.092425
C9 C10 1.518082
C10 H25 1.090810
C10 H24 1.090495
C10 H23 1.090515
C11 C13 1.390059
C11 C14 1.384907
C12 C15 1.506552
C12 H26 1.091926
C12 H27 1.089445
C13 C16 1.385075
C14 C17 1.385415
C14 H28 1.081900
C15 H31 1.089849
C15 H29 1.090834
C15 H30 1.090046
C16 C18 1.386383
C16 H32 1.081645
C17 C18 1.386387
C17 H33 1.081404

Solvation input

CPCM Dielectric -0.02023441Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06617423 Eh
Nuclear Repulsion 2259.88189329 Eh
Electronic Energy -6687.94806752 Eh
One Electron Energy -10631.91346738 Eh
Two Electron Energy 3943.96539986 Eh
Potential Energy -8847.48339804 Eh
Kinetic Energy 4419.41722381 Eh
Virial Ratio 2.00195703
Dispersion correction -0.018188334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.07384 82.42996 -0.64388
y -10.63638 10.47512 -0.16125
z -3.33125 4.63309 1.30184
μ [Debye] 3.71432

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06617423 Eh
Final Single Point Energy -4428.08436256
CPCM Dielectric -0.02023441 Eh
Nuclear Repulsion 2259.88189329 Eh
Dispersion correction -0.018188334 Eh

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