GENERAL INFO

Title: Tetrachlorvinphos_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390750
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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
Cl1 C12 1.723249
Cl2 C14 1.717533
Cl3 C16 1.716178
Cl4 C17 1.716792
P5 O7 1.579542
P5 O8 1.586914
P5 O9 1.471412
P5 O6 1.622995
O6 C11 1.364483
O7 C18 1.433766
O8 C19 1.434740
C10 C12 1.393782
C10 C13 1.391606
C10 C11 1.476850
C11 C17 1.326207
C12 C15 1.384828
C13 C14 1.382641
C13 H20 1.082317
C14 C16 1.391201
C15 C16 1.384048
C15 H21 1.081240
C17 H22 1.080564
C18 H24 1.089990
C18 H23 1.086773
C18 H25 1.089442
C19 H27 1.086550
C19 H28 1.089659
C19 H26 1.089277

Solvation input

CPCM Dielectric -0.02487205Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75984758 Eh
Nuclear Repulsion 2302.03090757 Eh
Electronic Energy -5171.79075515 Eh
One Electron Energy -8537.31636822 Eh
Two Electron Energy 3365.52561307 Eh
Potential Energy -5733.23507193 Eh
Kinetic Energy 2863.47522435 Eh
Virial Ratio 2.00219475
Dispersion correction -0.018460629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.01628 17.49332 -0.52296
y -8.73783 7.67091 -1.06693
z 2.81325 -4.62216 -1.80892
μ [Debye] 5.50110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75984758 Eh
Final Single Point Energy -2869.7783082
CPCM Dielectric -0.02487205 Eh
Nuclear Repulsion 2302.03090757 Eh
Dispersion correction -0.018460629 Eh

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