GENERAL INFO

Title: Mevinphos_E_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382110
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 1.596522
P1 O5 1.463787
P1 O2 1.623864
P1 O4 1.583462
O2 C8 1.364941
O3 C11 1.424574
O4 C12 1.421415
O6 C14 1.418197
O6 C13 1.337076
O7 C13 1.205113
C8 C10 1.339869
C8 C9 1.487352
C9 H17 1.091977
C9 H16 1.082450
C9 H15 1.091457
C10 H18 1.082549
C10 C13 1.468610
C11 H21 1.088338
C11 H20 1.089702
C11 H19 1.089099
C12 H22 1.087097
C12 H24 1.090821
C12 H23 1.090223
C14 H25 1.086663
C14 H26 1.090650
C14 H27 1.090414

Total SCF energy

Value Units
Total Energy -1067.47487116 Eh
Nuclear Repulsion 1129.06005320 Eh
Electronic Energy -2196.53492436 Eh
One Electron Energy -3709.26254810 Eh
Two Electron Energy 1512.72762374 Eh
Potential Energy -2131.16375553 Eh
Kinetic Energy 1063.68888437 Eh
Virial Ratio 2.00355930
Dispersion correction -0.010389764 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.56669 -4.99327 -0.42657
y -0.54644 0.58261 0.03617
z -7.50922 6.19328 -1.31594
μ [Debye] 3.51741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47487116 Eh
Final Single Point Energy -1067.48526092
Nuclear Repulsion 1129.0600532 Eh
Dispersion correction -0.010389764 Eh

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