GENERAL INFO

Title: Mevinphos_Z_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382048
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 1.473197
P1 O2 1.622848
P1 O4 1.573855
P1 O3 1.587025
O2 C8 1.370329
O3 C11 1.432625
O4 C12 1.435358
O6 C13 1.330412
O6 C14 1.425320
O7 C13 1.208024
C8 C10 1.336286
C8 C9 1.485900
C9 H16 1.087277
C9 H15 1.091347
C9 H17 1.091787
C10 H18 1.081976
C10 C13 1.468459
C11 H19 1.089176
C11 H20 1.087410
C11 H21 1.089211
C12 H23 1.088804
C12 H22 1.086541
C12 H24 1.088805
C14 H25 1.090186
C14 H26 1.090664
C14 H27 1.086790

Solvation input

CPCM Dielectric -0.03039557Eh

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 -1067.48743739 Eh
Nuclear Repulsion 1168.47537691 Eh
Electronic Energy -2235.96281430 Eh
One Electron Energy -3789.04457858 Eh
Two Electron Energy 1553.08176428 Eh
Potential Energy -2131.12025685 Eh
Kinetic Energy 1063.63281946 Eh
Virial Ratio 2.00362401
Dispersion correction -0.011928749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.88312 6.84445 -2.03867
y -3.18601 2.51803 -0.66798
z 0.77622 -0.68000 0.09623
μ [Debye] 5.45843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48743739 Eh
Final Single Point Energy -1067.49936614
CPCM Dielectric -0.03039557 Eh
Nuclear Repulsion 1168.47537691 Eh
Dispersion correction -0.011928749 Eh

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