GENERAL INFO

Title: Heptenophos_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383180
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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 1.705511
P2 O5 1.582085
P2 O6 1.471944
P2 O4 1.578382
P2 O3 1.624695
O3 C10 1.350437
O4 C14 1.434977
O5 C15 1.435977
C7 C10 1.507319
C7 C9 1.537184
C7 C8 1.570851
C7 H16 1.090709
C8 H17 1.092001
C8 C11 1.506683
C8 C12 1.495529
C9 C13 1.502174
C9 H19 1.092869
C9 H18 1.091345
C10 C11 1.327082
C12 C13 1.329420
C12 H20 1.082558
C13 H21 1.083370
C14 H23 1.090149
C14 H24 1.086691
C14 H22 1.089371
C15 H27 1.089900
C15 H26 1.086604
C15 H25 1.089921

Solvation input

CPCM Dielectric -0.02337072Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.78212298 Eh
Nuclear Repulsion 1334.61532194 Eh
Electronic Energy -2787.39744492 Eh
One Electron Energy -4650.44453388 Eh
Two Electron Energy 1863.04708896 Eh
Potential Energy -2901.28273437 Eh
Kinetic Energy 1448.50061139 Eh
Virial Ratio 2.00295582
Dispersion correction -0.012508792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60235 1.87039 -0.73196
y 4.01073 -5.47269 -1.46196
z -9.36549 8.59336 -0.77214
μ [Debye] 4.59587

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78212298 Eh
Final Single Point Energy -1452.79463178
CPCM Dielectric -0.02337072 Eh
Nuclear Repulsion 1334.61532194 Eh
Dispersion correction -0.012508792 Eh

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