GENERAL INFO

Title: Mevinphos_E_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382096
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 O3 1.590091
P1 O4 1.581700
P1 O2 1.612941
P1 O5 1.472466
O2 C8 1.375992
O3 C11 1.433546
O4 C12 1.433479
O6 C14 1.424752
O6 C13 1.330405
O7 C13 1.210052
C8 C9 1.484627
C8 C10 1.337543
C9 H15 1.090156
C9 H17 1.083524
C9 H16 1.093048
C10 H18 1.083172
C10 C13 1.465719
C11 H19 1.086779
C11 H20 1.089480
C11 H21 1.089850
C12 H24 1.089537
C12 H23 1.087085
C12 H22 1.090289
C14 H27 1.090460
C14 H25 1.087005
C14 H26 1.090551

Solvation input

CPCM Dielectric -0.03015505Eh

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 -1067.48931113 Eh
Nuclear Repulsion 1117.61217386 Eh
Electronic Energy -2185.10148499 Eh
One Electron Energy -3686.80655994 Eh
Two Electron Energy 1501.70507495 Eh
Potential Energy -2131.12500900 Eh
Kinetic Energy 1063.63569787 Eh
Virial Ratio 2.00362306
Dispersion correction -0.010324807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.66317 -5.48380 0.17936
y 5.03304 -3.83991 1.19313
z -4.47135 2.15960 -2.31174
μ [Debye] 6.62815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48931113 Eh
Final Single Point Energy -1067.49963593
CPCM Dielectric -0.03015505 Eh
Nuclear Repulsion 1117.61217386 Eh
Dispersion correction -0.010324807 Eh

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