GENERAL INFO

Title: Mevinphos_Z_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382047
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 1.472863
P1 O4 1.590687
P1 O3 1.580370
P1 O2 1.611986
O2 C8 1.369509
O3 C11 1.432865
O4 C12 1.433558
O6 C14 1.425200
O6 C13 1.330557
O7 C13 1.208551
C8 C9 1.486456
C8 C10 1.336024
C9 H16 1.087419
C9 H15 1.091339
C9 H17 1.091807
C10 H18 1.081731
C10 C13 1.467460
C11 H21 1.088227
C11 H19 1.086238
C11 H20 1.088627
C12 H23 1.089301
C12 H24 1.086906
C12 H22 1.089996
C14 H26 1.090546
C14 H27 1.090567
C14 H25 1.086839

Solvation input

CPCM Dielectric -0.03052994Eh

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 -1067.48978965 Eh
Nuclear Repulsion 1159.72699221 Eh
Electronic Energy -2227.21678186 Eh
One Electron Energy -3771.88934580 Eh
Two Electron Energy 1544.67256394 Eh
Potential Energy -2131.13597641 Eh
Kinetic Energy 1063.64618676 Eh
Virial Ratio 2.00361361
Dispersion correction -0.011191600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.49481 4.90693 -1.58788
y -1.89536 1.54512 -0.35024
z -4.77151 3.73525 -1.03626
μ [Debye] 4.90104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48978965 Eh
Final Single Point Energy -1067.50098125
CPCM Dielectric -0.03052994 Eh
Nuclear Repulsion 1159.72699221 Eh
Dispersion correction -0.011191600 Eh

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