GENERAL INFO

Title: Heptenophos_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383175
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 1.706089
P2 O6 1.472231
P2 O5 1.580341
P2 O4 1.577649
P2 O3 1.625927
O3 C10 1.350085
O4 C14 1.434261
O5 C15 1.435777
C7 C10 1.502840
C7 C9 1.535519
C7 C8 1.570610
C7 H16 1.090150
C8 H17 1.091849
C8 C11 1.508368
C8 C12 1.496789
C9 C13 1.501775
C9 H19 1.092844
C9 H18 1.092940
C10 C11 1.326542
C12 C13 1.329703
C12 H20 1.082536
C13 H21 1.083430
C14 H22 1.089469
C14 H24 1.086906
C14 H23 1.090086
C15 H26 1.090091
C15 H27 1.086909
C15 H25 1.089820

Solvation input

CPCM Dielectric -0.02184540Eh

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 -1452.78318447 Eh
Nuclear Repulsion 1331.67594053 Eh
Electronic Energy -2784.45912500 Eh
One Electron Energy -4644.71347262 Eh
Two Electron Energy 1860.25434763 Eh
Potential Energy -2901.30093039 Eh
Kinetic Energy 1448.51774592 Eh
Virial Ratio 2.00294469
Dispersion correction -0.012190309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.13300 1.52402 -0.60898
y 7.94287 -8.26153 -0.31867
z -4.23228 5.03654 0.80425
μ [Debye] 2.68905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78318447 Eh
Final Single Point Energy -1452.79537477
CPCM Dielectric -0.0218454 Eh
Nuclear Repulsion 1331.67594053 Eh
Dispersion correction -0.012190309 Eh

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