GENERAL INFO

Title: Dimethylvinphos_E_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384955
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 C11 1.725982
Cl2 C15 1.727329
Cl3 C16 1.717174
P4 O8 1.472212
P4 O7 1.589879
P4 O5 1.613099
P4 O6 1.585499
O5 C10 1.381231
O6 C17 1.435305
O7 C18 1.434671
C9 C12 1.391222
C9 C10 1.473920
C9 C11 1.392081
C10 C16 1.326006
C11 C13 1.384715
C12 H19 1.081814
C12 C14 1.383986
C13 C15 1.385237
C13 H20 1.081280
C14 C15 1.385639
C14 H21 1.081131
C16 H22 1.081842
C17 H24 1.089858
C17 H23 1.086735
C17 H25 1.090129
C18 H28 1.090439
C18 H27 1.089654
C18 H26 1.086716

Solvation input

CPCM Dielectric -0.02594771Eh

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 -2410.15299758 Eh
Nuclear Repulsion 1964.86812740 Eh
Electronic Energy -4375.02112497 Eh
One Electron Energy -7229.34354031 Eh
Two Electron Energy 2854.32241533 Eh
Potential Energy -4814.63449372 Eh
Kinetic Energy 2404.48149615 Eh
Virial Ratio 2.00235872
Dispersion correction -0.016425638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.14628 20.36093 -0.78536
y -9.48357 8.92080 -0.56277
z -3.54019 1.51476 -2.02543
μ [Debye] 5.70397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15299758 Eh
Final Single Point Energy -2410.16942321
CPCM Dielectric -0.02594771 Eh
Nuclear Repulsion 1964.8681274 Eh
Dispersion correction -0.016425638 Eh

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