GENERAL INFO

Title: Dimethylvinphos_E_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384978
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 1.724475
Cl2 C15 1.727249
Cl3 C16 1.717386
P4 O5 1.614278
P4 O6 1.582250
P4 O8 1.472054
P4 O7 1.589361
O5 C10 1.376621
O6 C17 1.434413
O7 C18 1.433810
C9 C12 1.391235
C9 C10 1.473758
C9 C11 1.392208
C10 C16 1.327678
C11 C13 1.384468
C12 C14 1.383653
C12 H19 1.082056
C13 C15 1.385620
C13 H20 1.081227
C14 H21 1.081092
C14 C15 1.385224
C16 H22 1.082436
C17 H24 1.086838
C17 H25 1.090119
C17 H23 1.090018
C18 H26 1.089526
C18 H28 1.086864
C18 H27 1.090321

Solvation input

CPCM Dielectric -0.02644435Eh

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 -2410.15180796 Eh
Nuclear Repulsion 1997.63571779 Eh
Electronic Energy -4407.78752575 Eh
One Electron Energy -7295.07825903 Eh
Two Electron Energy 2887.29073327 Eh
Potential Energy -4814.64234548 Eh
Kinetic Energy 2404.49053752 Eh
Virial Ratio 2.00235446
Dispersion correction -0.016904761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.65374 15.19406 0.54033
y -4.56641 4.85133 0.28492
z 14.07030 -12.05533 2.01497
μ [Debye] 5.35181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15180796 Eh
Final Single Point Energy -2410.16871273
CPCM Dielectric -0.02644435 Eh
Nuclear Repulsion 1997.63571779 Eh
Dispersion correction -0.016904761 Eh

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