GENERAL INFO

Title: Dimethylvinphos_E_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384963
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 1.725150
Cl2 C15 1.726966
Cl3 C16 1.716256
P4 O6 1.585037
P4 O8 1.474330
P4 O7 1.582816
P4 O5 1.617343
O5 C10 1.377314
O6 C17 1.435372
O7 C18 1.434649
C9 C11 1.392208
C9 C10 1.473699
C9 C12 1.393001
C10 C16 1.326742
C11 C13 1.386444
C12 C14 1.381966
C12 H19 1.082676
C13 H20 1.081096
C13 C15 1.383717
C14 H21 1.080778
C14 C15 1.385582
C16 H22 1.082270
C17 H23 1.088836
C17 H25 1.090179
C17 H24 1.085946
C18 H28 1.086227
C18 H26 1.089646
C18 H27 1.089289

Solvation input

CPCM Dielectric -0.02390271Eh

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 -2410.15227072 Eh
Nuclear Repulsion 1924.90953969 Eh
Electronic Energy -4335.06181040 Eh
One Electron Energy -7149.97446731 Eh
Two Electron Energy 2814.91265691 Eh
Potential Energy -4814.64162867 Eh
Kinetic Energy 2404.48935795 Eh
Virial Ratio 2.00235514
Dispersion correction -0.014597490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.03560 22.74510 -1.29050
y -9.88701 9.61385 -0.27316
z 11.35829 -10.12663 1.23167
μ [Debye] 4.58723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15227072 Eh
Final Single Point Energy -2410.16686821
CPCM Dielectric -0.02390271 Eh
Nuclear Repulsion 1924.90953969 Eh
Dispersion correction -0.014597490 Eh

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