GENERAL INFO

Title: Profenofos_CONF374_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395284
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 1.883014
Cl2 C13 1.719906
S3 P4 2.073976
S3 C8 1.835924
P4 O5 1.620112
P4 O6 1.585515
P4 O7 1.477831
O5 C11 1.369935
O6 C12 1.444978
C8 C9 1.516798
C8 H19 1.091358
C8 H20 1.087799
C9 H21 1.092511
C9 H22 1.093534
C9 C10 1.518555
C10 H24 1.091466
C10 H25 1.091216
C10 H23 1.089876
C11 C14 1.383583
C11 C13 1.389967
C12 H27 1.088159
C12 C15 1.507759
C12 H26 1.093369
C13 C16 1.385102
C14 C17 1.385967
C14 H28 1.082219
C15 H30 1.089968
C15 H29 1.089944
C15 H31 1.089612
C16 C18 1.386730
C16 H32 1.081567
C17 C18 1.386072
C17 H33 1.081154

Solvation input

CPCM Dielectric -0.02728477Eh

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 -4428.05319668 Eh
Nuclear Repulsion 2240.13127176 Eh
Electronic Energy -6668.18446844 Eh
One Electron Energy -10592.53180904 Eh
Two Electron Energy 3924.34734060 Eh
Potential Energy -8847.48515480 Eh
Kinetic Energy 4419.43195812 Eh
Virial Ratio 2.00195076
Dispersion correction -0.017416075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.61365 82.05261 -0.56104
y -23.93823 22.42681 -1.51142
z -5.13528 6.86166 1.72638
μ [Debye] 6.00399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05319668 Eh
Final Single Point Energy -4428.07061275
CPCM Dielectric -0.02728477 Eh
Nuclear Repulsion 2240.13127176 Eh
Dispersion correction -0.017416075 Eh

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