GENERAL INFO

Title: Heptenophos_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383147
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 1.704794
P2 O5 1.585561
P2 O4 1.582219
P2 O6 1.474921
P2 O3 1.611046
O3 C10 1.356793
O4 C14 1.437501
O5 C15 1.437447
C7 C9 1.537605
C7 H16 1.090350
C7 C8 1.571413
C7 C10 1.506751
C8 C12 1.495007
C8 C11 1.506884
C8 H17 1.091583
C9 H18 1.091308
C9 C13 1.502282
C9 H19 1.092552
C10 C11 1.326105
C12 H20 1.082184
C12 C13 1.329864
C13 H21 1.083150
C14 H23 1.089440
C14 H22 1.085978
C14 H24 1.089099
C15 H26 1.085986
C15 H25 1.089650
C15 H27 1.089035

Solvation input

CPCM Dielectric -0.03127889Eh

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 -1452.77452801 Eh
Nuclear Repulsion 1341.27724579 Eh
Electronic Energy -2794.05177380 Eh
One Electron Energy -4663.63613996 Eh
Two Electron Energy 1869.58436615 Eh
Potential Energy -2901.27354074 Eh
Kinetic Energy 1448.49901273 Eh
Virial Ratio 2.00295169
Dispersion correction -0.012977078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.83957 3.45269 0.61311
y 15.86902 -13.37986 2.48916
z 12.60017 -11.13950 1.46068
μ [Debye] 7.49956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77452801 Eh
Final Single Point Energy -1452.78750509
CPCM Dielectric -0.03127889 Eh
Nuclear Repulsion 1341.27724579 Eh
Dispersion correction -0.012977078 Eh

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