GENERAL INFO

Title: Heptenophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383165
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 1.705638
P2 O5 1.579606
P2 O6 1.471023
P2 O3 1.623410
P2 O4 1.582227
O3 C10 1.349511
O4 C14 1.434568
O5 C15 1.433128
C7 C10 1.505170
C7 C8 1.570216
C7 H16 1.089686
C7 C9 1.537283
C8 C11 1.508047
C8 H17 1.091917
C8 C12 1.496042
C9 C13 1.502670
C9 H19 1.092765
C9 H18 1.093033
C10 C11 1.326324
C12 H20 1.082653
C12 C13 1.329670
C13 H21 1.083531
C14 H23 1.090310
C14 H24 1.090024
C14 H22 1.087084
C15 H27 1.089532
C15 H26 1.090191
C15 H25 1.087046

Solvation input

CPCM Dielectric -0.02212995Eh

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 -1452.78335026 Eh
Nuclear Repulsion 1335.35275238 Eh
Electronic Energy -2788.13610264 Eh
One Electron Energy -4651.95137763 Eh
Two Electron Energy 1863.81527499 Eh
Potential Energy -2901.28715750 Eh
Kinetic Energy 1448.50380724 Eh
Virial Ratio 2.00295446
Dispersion correction -0.012419714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.81826 2.40423 -0.41404
y 8.56338 -8.80438 -0.24099
z -2.39241 3.41529 1.02288
μ [Debye] 2.87097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78335026 Eh
Final Single Point Energy -1452.79576997
CPCM Dielectric -0.02212995 Eh
Nuclear Repulsion 1335.35275238 Eh
Dispersion correction -0.012419714 Eh

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