GENERAL INFO

Title: Mevinphos_E_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382083
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 1.589016
P1 O5 1.474382
P1 O2 1.611213
P1 O4 1.580069
O2 C8 1.369823
O3 C11 1.438810
O4 C12 1.435603
O6 C14 1.426324
O6 C13 1.332894
O7 C13 1.212926
C8 C10 1.341056
C8 C9 1.483440
C9 H16 1.091307
C9 H17 1.082483
C9 H15 1.090697
C10 C13 1.461792
C10 H18 1.082880
C11 H19 1.086008
C11 H21 1.089900
C11 H20 1.088765
C12 H23 1.086183
C12 H24 1.089197
C12 H22 1.089364
C14 H27 1.090101
C14 H25 1.086274
C14 H26 1.089877

Solvation input

CPCM Dielectric -0.03672053Eh

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 -1067.48669153 Eh
Nuclear Repulsion 1106.92543586 Eh
Electronic Energy -2174.41212739 Eh
One Electron Energy -3665.40623981 Eh
Two Electron Energy 1490.99411242 Eh
Potential Energy -2131.11039324 Eh
Kinetic Energy 1063.62370171 Eh
Virial Ratio 2.00363191
Dispersion correction -0.010159024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.41232 -4.04671 -0.63440
y 0.03472 -0.99151 -0.95679
z -6.29102 4.08375 -2.20726
μ [Debye] 6.32388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48669153 Eh
Final Single Point Energy -1067.49685056
CPCM Dielectric -0.03672053 Eh
Nuclear Repulsion 1106.92543586 Eh
Dispersion correction -0.010159024 Eh

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