GENERAL INFO

Title: Mevinphos_E_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382087
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 1.581819
P1 O5 1.470195
P1 O2 1.626804
P1 O4 1.579057
O2 C8 1.363108
O3 C11 1.434704
O4 C12 1.433954
O6 C13 1.331800
O6 C14 1.424381
O7 C13 1.210369
C8 C9 1.485849
C8 C10 1.341609
C9 H15 1.091500
C9 H16 1.082594
C9 H17 1.092451
C10 C13 1.464773
C10 H18 1.082304
C11 H20 1.089995
C11 H21 1.089908
C11 H19 1.086744
C12 H23 1.089482
C12 H24 1.086776
C12 H22 1.090156
C14 H25 1.087066
C14 H26 1.090707
C14 H27 1.090585

Solvation input

CPCM Dielectric -0.03083370Eh

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 -1067.49093917 Eh
Nuclear Repulsion 1122.98144966 Eh
Electronic Energy -2190.47238884 Eh
One Electron Energy -3697.57129543 Eh
Two Electron Energy 1507.09890659 Eh
Potential Energy -2131.11950887 Eh
Kinetic Energy 1063.62856970 Eh
Virial Ratio 2.00363131
Dispersion correction -0.010313359 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.31913 -3.69144 -1.37231
y -7.09086 5.33309 -1.75777
z -1.73775 1.62338 -0.11437
μ [Debye] 5.67571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49093917 Eh
Final Single Point Energy -1067.50125253
CPCM Dielectric -0.0308337 Eh
Nuclear Repulsion 1122.98144966 Eh
Dispersion correction -0.010313359 Eh

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