GENERAL INFO

Title: Dimethylvinphos_Z_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384895
Program: Orca 5.0.4 - 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 1.729505
Cl2 C15 1.727336
Cl3 C16 1.715436
P4 O6 1.581683
P4 O8 1.473966
P4 O5 1.621249
P4 O7 1.581261
O5 C10 1.371284
O6 C17 1.432941
O7 C18 1.433703
C9 C11 1.392006
C9 C12 1.392587
C9 C10 1.475552
C10 C16 1.324788
C11 C13 1.386016
C12 C14 1.381889
C12 H19 1.082410
C13 C15 1.384156
C13 H20 1.081086
C14 H21 1.081089
C14 C15 1.386066
C16 H22 1.080896
C17 H25 1.089112
C17 H24 1.086860
C17 H23 1.089677
C18 H27 1.090086
C18 H28 1.086945
C18 H26 1.089880

Solvation input

CPCM Dielectric -0.02482720Eh

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 -2410.15327839 Eh
Nuclear Repulsion 1977.03510915 Eh
Electronic Energy -4387.18838754 Eh
One Electron Energy -7254.92506232 Eh
Two Electron Energy 2867.73667478 Eh
Potential Energy -4814.66247250 Eh
Kinetic Energy 2404.50919411 Eh
Virial Ratio 2.00234729
Dispersion correction -0.015913137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.47253 12.07250 -0.40003
y 4.70699 -5.05403 -0.34704
z 9.67361 -9.28574 0.38786
μ [Debye] 1.66851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15327839 Eh
Final Single Point Energy -2410.16919153
CPCM Dielectric -0.0248272 Eh
Nuclear Repulsion 1977.03510915 Eh
Dispersion correction -0.015913137 Eh

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