GENERAL INFO

Title: Mevinphos_Z_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382017
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 1.577778
P1 O5 1.474574
P1 O3 1.580356
P1 O2 1.624203
O2 C8 1.361081
O3 C11 1.438484
O4 C12 1.438376
O6 C14 1.427939
O6 C13 1.324670
O7 C13 1.215054
C8 C10 1.340635
C8 C9 1.488116
C9 H16 1.090080
C9 H15 1.091769
C9 H17 1.086905
C10 C13 1.462331
C10 H18 1.081084
C11 H20 1.086039
C11 H19 1.089219
C11 H21 1.089171
C12 H24 1.089022
C12 H22 1.088336
C12 H23 1.086229
C14 H26 1.086086
C14 H27 1.089840
C14 H25 1.089868

Solvation input

CPCM Dielectric -0.03983845Eh

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 -1067.48545081 Eh
Nuclear Repulsion 1158.06553599 Eh
Electronic Energy -2225.55098681 Eh
One Electron Energy -3767.43762354 Eh
Two Electron Energy 1541.88663674 Eh
Potential Energy -2131.11163635 Eh
Kinetic Energy 1063.62618554 Eh
Virial Ratio 2.00362840
Dispersion correction -0.011400967 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.65629 3.71641 0.06012
y -3.65164 2.17567 -1.47597
z -2.40231 1.81695 -0.58536
μ [Debye] 4.03877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48545081 Eh
Final Single Point Energy -1067.49685178
CPCM Dielectric -0.03983845 Eh
Nuclear Repulsion 1158.06553599 Eh
Dispersion correction -0.011400967 Eh

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