GENERAL INFO

Title: Mevinphos_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382085
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 1.582270
P1 O5 1.473433
P1 O2 1.620846
P1 O4 1.577476
O2 C8 1.364865
O3 C11 1.436114
O4 C12 1.435922
O6 C14 1.425942
O6 C13 1.333534
O7 C13 1.212452
C8 C10 1.342005
C8 C9 1.483844
C9 H15 1.091346
C9 H17 1.081180
C9 H16 1.091483
C10 H18 1.081768
C10 C13 1.463093
C11 H20 1.086635
C11 H19 1.087477
C11 H21 1.088111
C12 H24 1.086320
C12 H23 1.089240
C12 H22 1.088780
C14 H27 1.086075
C14 H25 1.089934
C14 H26 1.089978

Solvation input

CPCM Dielectric -0.03652285Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48654312 Eh
Nuclear Repulsion 1125.11553616 Eh
Electronic Energy -2192.60207927 Eh
One Electron Energy -3701.90434429 Eh
Two Electron Energy 1509.30226502 Eh
Potential Energy -2131.11944697 Eh
Kinetic Energy 1063.63290385 Eh
Virial Ratio 2.00362309
Dispersion correction -0.010286673 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.29451 -5.09145 -0.79694
y 0.00417 0.28081 0.28498
z -6.84416 4.75449 -2.08967
μ [Debye] 5.73065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48654312 Eh
Final Single Point Energy -1067.49682979
CPCM Dielectric -0.03652285 Eh
Nuclear Repulsion 1125.11553616 Eh
Dispersion correction -0.010286673 Eh

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