GENERAL INFO

Title: Dimethylvinphos_Z_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384836
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 1.726663
Cl2 C15 1.726711
Cl3 C16 1.714672
P4 O7 1.581558
P4 O8 1.475027
P4 O6 1.588467
P4 O5 1.613455
O5 C10 1.374518
O6 C17 1.437068
O7 C18 1.437440
C9 C10 1.471590
C9 C12 1.392504
C9 C11 1.394709
C10 C16 1.327904
C11 C13 1.383773
C12 H19 1.081719
C12 C14 1.383867
C13 C15 1.386248
C13 H20 1.081187
C14 C15 1.384049
C14 H21 1.080784
C16 H22 1.080801
C17 H24 1.088518
C17 H23 1.088836
C17 H25 1.086144
C18 H26 1.089178
C18 H28 1.089408
C18 H27 1.085977

Solvation input

CPCM Dielectric -0.03309154Eh

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 -2410.14500294 Eh
Nuclear Repulsion 1981.48576048 Eh
Electronic Energy -4391.63076342 Eh
One Electron Energy -7263.18327941 Eh
Two Electron Energy 2871.55251600 Eh
Potential Energy -4814.64177268 Eh
Kinetic Energy 2404.49676974 Eh
Virial Ratio 2.00234903
Dispersion correction -0.016009230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.90621 12.51054 0.60433
y 1.35017 -2.79939 -1.44923
z 14.70719 -12.35795 2.34924
μ [Debye] 7.18228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14500294 Eh
Final Single Point Energy -2410.16101217
CPCM Dielectric -0.03309154 Eh
Nuclear Repulsion 1981.48576048 Eh
Dispersion correction -0.016009230 Eh

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