GENERAL INFO

Title: Mevinphos_E_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382091
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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
P1 O5 1.472203
P1 O4 1.579238
P1 O2 1.620421
P1 O3 1.584174
O2 C8 1.376973
O3 C11 1.434017
O4 C12 1.433008
O6 C13 1.329946
O6 C14 1.425089
O7 C13 1.210169
C8 C9 1.488353
C8 C10 1.337320
C9 H17 1.088803
C9 H16 1.091433
C9 H15 1.086478
C10 C13 1.464345
C10 H18 1.083138
C11 H19 1.089850
C11 H21 1.086900
C11 H20 1.090368
C12 H24 1.086954
C12 H22 1.090185
C12 H23 1.089359
C14 H26 1.090599
C14 H25 1.086880
C14 H27 1.090628

Solvation input

CPCM Dielectric -0.03123510Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48914111 Eh
Nuclear Repulsion 1119.05101409 Eh
Electronic Energy -2186.54015520 Eh
One Electron Energy -3689.79132547 Eh
Two Electron Energy 1503.25117027 Eh
Potential Energy -2131.12587840 Eh
Kinetic Energy 1063.63673729 Eh
Virial Ratio 2.00362192
Dispersion correction -0.010602692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.52262 -4.99351 -0.47088
y 1.28171 -1.42600 -0.14429
z -5.29491 2.82005 -2.47487
μ [Debye] 6.41396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48914111 Eh
Final Single Point Energy -1067.4997438
CPCM Dielectric -0.0312351 Eh
Nuclear Repulsion 1119.05101409 Eh
Dispersion correction -0.010602692 Eh

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