GENERAL INFO

Title: Heptenophos_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383148
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 1.703174
P2 O3 1.611449
P2 O5 1.583569
P2 O4 1.586106
P2 O6 1.473892
O3 C10 1.359498
O4 C14 1.436627
O5 C15 1.437709
C7 C9 1.536610
C7 H16 1.089818
C7 C8 1.572324
C7 C10 1.505119
C8 C12 1.495302
C8 C11 1.507121
C8 H17 1.091222
C9 H18 1.091354
C9 C13 1.502174
C9 H19 1.092385
C10 C11 1.325326
C12 C13 1.329838
C12 H20 1.082143
C13 H21 1.083058
C14 H22 1.089192
C14 H23 1.086308
C14 H24 1.089453
C15 H25 1.085992
C15 H26 1.089261
C15 H27 1.089566

Solvation input

CPCM Dielectric -0.02864193Eh

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 -1452.77336451 Eh
Nuclear Repulsion 1357.03747655 Eh
Electronic Energy -2809.81084105 Eh
One Electron Energy -4695.25971434 Eh
Two Electron Energy 1885.44887329 Eh
Potential Energy -2901.28333490 Eh
Kinetic Energy 1448.50997039 Eh
Virial Ratio 2.00294330
Dispersion correction -0.013493402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09298 1.02140 1.11438
y 13.16804 -11.78990 1.37815
z 11.58113 -9.74798 1.83315
μ [Debye] 6.48112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77336451 Eh
Final Single Point Energy -1452.78685791
CPCM Dielectric -0.02864193 Eh
Nuclear Repulsion 1357.03747655 Eh
Dispersion correction -0.013493402 Eh

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