GENERAL INFO

Title: Dimethylvinphos_Z_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384856
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 1.726119
Cl2 C15 1.726353
Cl3 C16 1.716058
P4 O7 1.581980
P4 O6 1.582538
P4 O8 1.475411
P4 O5 1.616723
O5 C10 1.376028
O6 C17 1.435954
O7 C18 1.434510
C9 C10 1.477312
C9 C12 1.392239
C9 C11 1.391601
C10 C16 1.323519
C11 C13 1.385417
C12 C14 1.383234
C12 H19 1.082126
C13 C15 1.384785
C13 H20 1.080898
C14 H21 1.080844
C14 C15 1.385931
C16 H22 1.080732
C17 H25 1.089131
C17 H24 1.089305
C17 H23 1.086113
C18 H28 1.088576
C18 H27 1.088963
C18 H26 1.086122

Solvation input

CPCM Dielectric -0.03072479Eh

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 -2410.14377818 Eh
Nuclear Repulsion 1981.21418987 Eh
Electronic Energy -4391.35796805 Eh
One Electron Energy -7263.25909308 Eh
Two Electron Energy 2871.90112502 Eh
Potential Energy -4814.66040013 Eh
Kinetic Energy 2404.51662195 Eh
Virial Ratio 2.00234024
Dispersion correction -0.016108618 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.69355 11.34601 0.65247
y 9.99983 -9.45859 0.54124
z 6.46532 -5.22831 1.23700
μ [Debye] 3.81171

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14377818 Eh
Final Single Point Energy -2410.1598868
CPCM Dielectric -0.03072479 Eh
Nuclear Repulsion 1981.21418987 Eh
Dispersion correction -0.016108618 Eh

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