GENERAL INFO

Title: Mevinphos_E_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382097
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 1.583997
P1 O4 1.584520
P1 O2 1.612187
P1 O5 1.474899
O2 C8 1.383198
O3 C11 1.434719
O4 C12 1.435522
O6 C14 1.424890
O6 C13 1.329764
O7 C13 1.209197
C8 C10 1.336399
C8 C9 1.481586
C9 H16 1.092449
C9 H15 1.083195
C9 H17 1.092012
C10 H18 1.082992
C10 C13 1.467827
C11 H19 1.090017
C11 H21 1.090414
C11 H20 1.087122
C12 H24 1.087033
C12 H23 1.089916
C12 H22 1.090504
C14 H27 1.090576
C14 H26 1.086877
C14 H25 1.090551

Solvation input

CPCM Dielectric -0.02711294Eh

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 -1067.48954478 Eh
Nuclear Repulsion 1116.25727190 Eh
Electronic Energy -2183.74681667 Eh
One Electron Energy -3684.52011506 Eh
Two Electron Energy 1500.77329839 Eh
Potential Energy -2131.13278747 Eh
Kinetic Energy 1063.64324270 Eh
Virial Ratio 2.00361616
Dispersion correction -0.009942337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.81713 -2.71945 -0.90232
y -0.27006 1.11931 0.84925
z -0.99361 1.70278 0.70917
μ [Debye] 3.62892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48954478 Eh
Final Single Point Energy -1067.49948711
CPCM Dielectric -0.02711294 Eh
Nuclear Repulsion 1116.2572719 Eh
Dispersion correction -0.009942337 Eh

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