GENERAL INFO

Title: Tetrachlorvinphos_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390721
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 1.723958
Cl2 C14 1.717486
Cl3 C16 1.715863
Cl4 C17 1.716360
P5 O8 1.581553
P5 O9 1.470961
P5 O7 1.577065
P5 O6 1.630970
O6 C11 1.366815
O7 C18 1.434259
O8 C19 1.434872
C10 C13 1.391120
C10 C11 1.476246
C10 C12 1.392553
C11 C17 1.325735
C12 C15 1.385670
C13 C14 1.380701
C13 H20 1.082033
C14 C16 1.391914
C15 H21 1.081157
C15 C16 1.383397
C17 H22 1.080652
C18 H24 1.089334
C18 H23 1.086302
C18 H25 1.089808
C19 H28 1.089953
C19 H27 1.089340
C19 H26 1.086182

Solvation input

CPCM Dielectric -0.02457078Eh

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 -2869.76010082 Eh
Nuclear Repulsion 2285.83454427 Eh
Electronic Energy -5155.59464509 Eh
One Electron Energy -8505.75348239 Eh
Two Electron Energy 3350.15883729 Eh
Potential Energy -5733.24851244 Eh
Kinetic Energy 2863.48841162 Eh
Virial Ratio 2.00219023
Dispersion correction -0.017545623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.31541 21.96453 -1.35088
y -0.72056 1.12379 0.40323
z -2.67643 3.90993 1.23350
μ [Debye] 4.76138

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76010082 Eh
Final Single Point Energy -2869.77764645
CPCM Dielectric -0.02457078 Eh
Nuclear Repulsion 2285.83454427 Eh
Dispersion correction -0.017545623 Eh

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