GENERAL INFO

Title: Mevinphos_E_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382089
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 O2 1.608254
P1 O5 1.472116
P1 O3 1.590889
P1 O4 1.582654
O2 C8 1.379047
O3 C11 1.433450
O4 C12 1.435351
O6 C13 1.329738
O6 C14 1.425405
O7 C13 1.209820
C8 C10 1.337021
C8 C9 1.484443
C9 H17 1.092465
C9 H15 1.083850
C9 H16 1.090832
C10 C13 1.466611
C10 H18 1.083072
C11 H19 1.086958
C11 H20 1.090748
C11 H21 1.090133
C12 H24 1.086725
C12 H23 1.090064
C12 H22 1.089893
C14 H25 1.086885
C14 H27 1.090657
C14 H26 1.090510

Solvation input

CPCM Dielectric -0.02994336Eh

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 -1067.48869488 Eh
Nuclear Repulsion 1119.57862328 Eh
Electronic Energy -2187.06731816 Eh
One Electron Energy -3690.80163801 Eh
Two Electron Energy 1503.73431985 Eh
Potential Energy -2131.12527386 Eh
Kinetic Energy 1063.63657897 Eh
Virial Ratio 2.00362165
Dispersion correction -0.010449808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.80672 -2.93343 -0.12672
y -5.11516 4.02046 -1.09470
z -4.34815 3.75557 -0.59258
μ [Debye] 3.18038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48869488 Eh
Final Single Point Energy -1067.49914469
CPCM Dielectric -0.02994336 Eh
Nuclear Repulsion 1119.57862328 Eh
Dispersion correction -0.010449808 Eh

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