GENERAL INFO

Title: Mevinphos_Z_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382028
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 O2 1.621875
P1 O4 1.575779
P1 O3 1.583443
P1 O5 1.474014
O2 C8 1.362672
O3 C11 1.437608
O4 C12 1.436476
O6 C13 1.332877
O6 C14 1.426473
O7 C13 1.212581
C8 C10 1.339652
C8 C9 1.488664
C9 H15 1.087152
C9 H17 1.090950
C9 H16 1.089905
C10 C13 1.461976
C10 H18 1.081237
C11 H19 1.086119
C11 H21 1.089602
C11 H20 1.089794
C12 H24 1.088266
C12 H22 1.086243
C12 H23 1.088307
C14 H25 1.090097
C14 H26 1.086503
C14 H27 1.090231

Solvation input

CPCM Dielectric -0.03757886Eh

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 -1067.48576815 Eh
Nuclear Repulsion 1141.12013206 Eh
Electronic Energy -2208.60590021 Eh
One Electron Energy -3734.64171274 Eh
Two Electron Energy 1526.03581254 Eh
Potential Energy -2131.10927206 Eh
Kinetic Energy 1063.62350391 Eh
Virial Ratio 2.00363123
Dispersion correction -0.010847369 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.23774 3.70309 -0.53465
y 1.15578 -0.75441 0.40137
z 5.60937 -3.88687 1.72250
μ [Debye] 4.69645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48576815 Eh
Final Single Point Energy -1067.49661552
CPCM Dielectric -0.03757886 Eh
Nuclear Repulsion 1141.12013206 Eh
Dispersion correction -0.010847369 Eh

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