GENERAL INFO

Title: Heptenophos_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383166
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 1.701288
P2 O3 1.614252
P2 O6 1.472437
P2 O4 1.589693
P2 O5 1.581957
O3 C10 1.358319
O4 C14 1.433226
O5 C15 1.434141
C7 C10 1.500247
C7 H16 1.090900
C7 C9 1.535040
C7 C8 1.570454
C8 C12 1.496207
C8 H17 1.091525
C8 C11 1.509394
C9 H19 1.093028
C9 C13 1.502464
C9 H18 1.093818
C10 C11 1.326878
C12 H20 1.082427
C12 C13 1.329850
C13 H21 1.083404
C14 H24 1.086213
C14 H22 1.090050
C14 H23 1.088993
C15 H26 1.089664
C15 H25 1.086829
C15 H27 1.089970

Solvation input

CPCM Dielectric -0.02521077Eh

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 -1452.78088885 Eh
Nuclear Repulsion 1342.75833408 Eh
Electronic Energy -2795.53922293 Eh
One Electron Energy -4666.82646182 Eh
Two Electron Energy 1871.28723889 Eh
Potential Energy -2901.30483546 Eh
Kinetic Energy 1448.52394661 Eh
Virial Ratio 2.00293881
Dispersion correction -0.012447804 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.37795 -0.97186 0.40609
y -3.97175 4.93950 0.96775
z 14.11080 -12.03033 2.08048
μ [Debye] 5.92289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78088885 Eh
Final Single Point Energy -1452.79333665
CPCM Dielectric -0.02521077 Eh
Nuclear Repulsion 1342.75833408 Eh
Dispersion correction -0.012447804 Eh

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