GENERAL INFO

Title: Dimethylvinphos_Z_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384850
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 1.724829
Cl2 C15 1.726682
Cl3 C16 1.716682
P4 O8 1.474364
P4 O5 1.617886
P4 O6 1.579457
P4 O7 1.588410
O5 C10 1.372578
O6 C17 1.436842
O7 C18 1.435364
C9 C11 1.394440
C9 C12 1.391917
C9 C10 1.472714
C10 C16 1.325949
C11 C13 1.383001
C12 H19 1.081860
C12 C14 1.384713
C13 C15 1.386472
C13 H20 1.081069
C14 H21 1.080877
C14 C15 1.384512
C16 H22 1.080635
C17 H25 1.088485
C17 H23 1.086255
C17 H24 1.089297
C18 H26 1.088809
C18 H27 1.086475
C18 H28 1.089396

Solvation input

CPCM Dielectric -0.03441029Eh

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 -2410.14596451 Eh
Nuclear Repulsion 1984.21202245 Eh
Electronic Energy -4394.35798696 Eh
One Electron Energy -7268.97304404 Eh
Two Electron Energy 2874.61505708 Eh
Potential Energy -4814.64295440 Eh
Kinetic Energy 2404.49698989 Eh
Virial Ratio 2.00234934
Dispersion correction -0.016502136 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.83122 14.62256 -1.20866
y -3.08905 0.72911 -2.35995
z 10.94617 -10.12673 0.81944
μ [Debye] 7.05398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14596451 Eh
Final Single Point Energy -2410.16246665
CPCM Dielectric -0.03441029 Eh
Nuclear Repulsion 1984.21202245 Eh
Dispersion correction -0.016502136 Eh

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