GENERAL INFO

Title: Mevinphos_Z_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382033
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 O4 1.583649
P1 O5 1.475115
P1 O3 1.583416
P1 O2 1.610273
O2 C8 1.368679
O3 C11 1.433456
O4 C12 1.433897
O6 C13 1.330966
O6 C14 1.424705
O7 C13 1.207855
C8 C9 1.486282
C8 C10 1.335730
C9 H16 1.087313
C9 H15 1.091624
C9 H17 1.091537
C10 H18 1.081758
C10 C13 1.468451
C11 H19 1.089660
C11 H20 1.087041
C11 H21 1.090365
C12 H24 1.086669
C12 H22 1.090246
C12 H23 1.089628
C14 H25 1.090330
C14 H26 1.086743
C14 H27 1.090792

Solvation input

CPCM Dielectric -0.03237969Eh

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 -1067.48858613 Eh
Nuclear Repulsion 1150.36281088 Eh
Electronic Energy -2217.85139701 Eh
One Electron Energy -3753.54106624 Eh
Two Electron Energy 1535.68966923 Eh
Potential Energy -2131.14687404 Eh
Kinetic Energy 1063.65828791 Eh
Virial Ratio 2.00360106
Dispersion correction -0.010317533 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75992 1.44714 -0.31278
y 0.30755 -0.14575 0.16180
z -1.80212 1.49861 -0.30351
μ [Debye] 1.18167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48858613 Eh
Final Single Point Energy -1067.49890367
CPCM Dielectric -0.03237969 Eh
Nuclear Repulsion 1150.36281088 Eh
Dispersion correction -0.010317533 Eh

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