GENERAL INFO

Title: Heptenophos_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383183
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 1.705209
P2 O6 1.474775
P2 O4 1.583162
P2 O3 1.615145
P2 O5 1.583921
O3 C10 1.350267
O4 C14 1.435644
O5 C15 1.434527
C7 C10 1.505091
C7 C9 1.536363
C7 C8 1.571324
C7 H16 1.089957
C8 C12 1.495973
C8 C11 1.507753
C8 H17 1.091952
C9 H18 1.092415
C9 H19 1.092949
C9 C13 1.502052
C10 C11 1.326439
C12 C13 1.329525
C12 H20 1.082447
C13 H21 1.083360
C14 H23 1.089576
C14 H22 1.086669
C14 H24 1.089972
C15 H25 1.090254
C15 H26 1.086928
C15 H27 1.089641

Solvation input

CPCM Dielectric -0.02102492Eh

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 -1452.78153865 Eh
Nuclear Repulsion 1326.14385642 Eh
Electronic Energy -2778.92539507 Eh
One Electron Energy -4633.79499787 Eh
Two Electron Energy 1854.86960279 Eh
Potential Energy -2901.29007916 Eh
Kinetic Energy 1448.50854051 Eh
Virial Ratio 2.00294993
Dispersion correction -0.011971196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.40505 2.67912 -0.72593
y 12.67298 -12.44487 0.22811
z -7.89816 6.75528 -1.14287
μ [Debye] 3.48993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78153865 Eh
Final Single Point Energy -1452.79350985
CPCM Dielectric -0.02102492 Eh
Nuclear Repulsion 1326.14385642 Eh
Dispersion correction -0.011971196 Eh

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