GENERAL INFO

Title: Dimethylvinphos_E_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384940
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 1.723548
Cl2 C15 1.726268
Cl3 C16 1.716656
P4 O7 1.585791
P4 O8 1.475839
P4 O6 1.582562
P4 O5 1.609511
O5 C10 1.379869
O6 C17 1.436710
O7 C18 1.436695
C9 C11 1.392368
C9 C10 1.476232
C9 C12 1.392029
C10 C16 1.326570
C11 C13 1.385140
C12 C14 1.383157
C12 H19 1.081699
C13 H20 1.081136
C13 C15 1.384609
C14 C15 1.385294
C14 H21 1.080807
C16 H22 1.081967
C17 H25 1.089480
C17 H24 1.086101
C17 H23 1.089199
C18 H27 1.085413
C18 H28 1.088883
C18 H26 1.088628

Solvation input

CPCM Dielectric -0.02993677Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14104264 Eh
Nuclear Repulsion 2006.81580788 Eh
Electronic Energy -4416.95685052 Eh
One Electron Energy -7313.38553011 Eh
Two Electron Energy 2896.42867959 Eh
Potential Energy -4814.62634829 Eh
Kinetic Energy 2404.48530566 Eh
Virial Ratio 2.00235216
Dispersion correction -0.017087072 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.91879 14.80677 0.88797
y -13.39224 12.37021 -1.02203
z 1.72128 -1.15591 0.56537
μ [Debye] 3.72932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14104264 Eh
Final Single Point Energy -2410.15812971
CPCM Dielectric -0.02993677 Eh
Nuclear Repulsion 2006.81580788 Eh
Dispersion correction -0.017087072 Eh

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