GENERAL INFO

Title: Dimethylvinphos_Z_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384858
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 1.726926
Cl2 C15 1.726508
Cl3 C16 1.716158
P4 O7 1.578393
P4 O5 1.616461
P4 O8 1.474430
P4 O6 1.587038
O5 C10 1.376347
O6 C17 1.434756
O7 C18 1.435328
C9 C12 1.394067
C9 C11 1.393025
C9 C10 1.474035
C10 C16 1.324580
C11 C13 1.387142
C12 C14 1.381197
C12 H19 1.082261
C13 H20 1.081078
C13 C15 1.383439
C14 H21 1.080723
C14 C15 1.386318
C16 H22 1.080542
C17 H23 1.090002
C17 H24 1.089365
C17 H25 1.086568
C18 H27 1.088586
C18 H28 1.089510
C18 H26 1.085919

Solvation input

CPCM Dielectric -0.03418320Eh

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 -2410.14407037 Eh
Nuclear Repulsion 2003.89781533 Eh
Electronic Energy -4414.04188570 Eh
One Electron Energy -7307.43037992 Eh
Two Electron Energy 2893.38849422 Eh
Potential Energy -4814.64428215 Eh
Kinetic Energy 2404.50021178 Eh
Virial Ratio 2.00234721
Dispersion correction -0.017490241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.06303 6.23260 2.16958
y 13.89979 -13.00191 0.89788
z 1.36313 -2.10709 -0.74397
μ [Debye] 6.26064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14407037 Eh
Final Single Point Energy -2410.16156061
CPCM Dielectric -0.0341832 Eh
Nuclear Repulsion 2003.89781533 Eh
Dispersion correction -0.017490241 Eh

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