GENERAL INFO

Title: Mevinphos_E_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382098
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 1.474886
P1 O3 1.585446
P1 O4 1.585051
P1 O2 1.610926
O2 C8 1.381772
O3 C11 1.434506
O4 C12 1.434573
O6 C14 1.424869
O6 C13 1.330124
O7 C13 1.209315
C8 C9 1.481718
C8 C10 1.336687
C9 H17 1.092443
C9 H15 1.083158
C9 H16 1.091796
C10 H18 1.082868
C10 C13 1.467090
C11 H21 1.089517
C11 H20 1.086651
C11 H19 1.090125
C12 H22 1.090251
C12 H24 1.089513
C12 H23 1.086742
C14 H26 1.090603
C14 H27 1.090512
C14 H25 1.086970

Solvation input

CPCM Dielectric -0.02680753Eh

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 -1067.48951254 Eh
Nuclear Repulsion 1115.09653416 Eh
Electronic Energy -2182.58604670 Eh
One Electron Energy -3682.17022051 Eh
Two Electron Energy 1499.58417381 Eh
Potential Energy -2131.13616908 Eh
Kinetic Energy 1063.64665654 Eh
Virial Ratio 2.00361291
Dispersion correction -0.009893538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.13070 -2.88618 -0.75548
y 0.26943 0.28682 0.55625
z 0.58246 -1.68973 -1.10727
μ [Debye] 3.68886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48951254 Eh
Final Single Point Energy -1067.49940608
CPCM Dielectric -0.02680753 Eh
Nuclear Repulsion 1115.09653416 Eh
Dispersion correction -0.009893538 Eh

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