GENERAL INFO

Title: Dimethylvinphos_Z_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384848
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 1.725063
Cl2 C15 1.726196
Cl3 C16 1.717132
P4 O8 1.474203
P4 O7 1.579084
P4 O6 1.587384
P4 O5 1.617759
O5 C10 1.371720
O6 C17 1.435486
O7 C18 1.437619
C9 C10 1.473197
C9 C11 1.394053
C9 C12 1.391461
C10 C16 1.325679
C11 C13 1.383233
C12 C14 1.384500
C12 H19 1.081698
C13 H20 1.081136
C13 C15 1.386548
C14 H21 1.080761
C14 C15 1.384389
C16 H22 1.080418
C17 H25 1.085198
C17 H24 1.088011
C17 H23 1.087587
C18 H28 1.089205
C18 H27 1.088430
C18 H26 1.086077

Solvation input

CPCM Dielectric -0.03422667Eh

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 -2410.14595619 Eh
Nuclear Repulsion 1989.54188948 Eh
Electronic Energy -4399.68784567 Eh
One Electron Energy -7279.54135684 Eh
Two Electron Energy 2879.85351117 Eh
Potential Energy -4814.65473394 Eh
Kinetic Energy 2404.50877775 Eh
Virial Ratio 2.00234442
Dispersion correction -0.016781080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.72423 11.24027 -0.48396
y 4.31050 -5.64200 -1.33151
z -14.59844 12.15298 -2.44546
μ [Debye] 7.18362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14595619 Eh
Final Single Point Energy -2410.16273727
CPCM Dielectric -0.03422667 Eh
Nuclear Repulsion 1989.54188948 Eh
Dispersion correction -0.016781080 Eh

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