GENERAL INFO

Title: Mevinphos_Z_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382023
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 O5 1.473976
P1 O3 1.581715
P1 O4 1.576901
P1 O2 1.623072
O2 C8 1.358152
O3 C11 1.437759
O4 C12 1.438297
O6 C14 1.427159
O6 C13 1.326251
O7 C13 1.215417
C8 C9 1.487695
C8 C10 1.341198
C9 H16 1.091649
C9 H17 1.090266
C9 H15 1.086203
C10 H18 1.081056
C10 C13 1.462641
C11 H21 1.089369
C11 H19 1.086087
C11 H20 1.089407
C12 H22 1.086142
C12 H23 1.089599
C12 H24 1.088961
C14 H25 1.086054
C14 H26 1.089775
C14 H27 1.090156

Solvation input

CPCM Dielectric -0.04167843Eh

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 -1067.48640122 Eh
Nuclear Repulsion 1152.79804160 Eh
Electronic Energy -2220.28444283 Eh
One Electron Energy -3756.85981375 Eh
Two Electron Energy 1536.57537092 Eh
Potential Energy -2131.11518321 Eh
Kinetic Energy 1063.62878198 Eh
Virial Ratio 2.00362685
Dispersion correction -0.011362059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.92380 2.89694 0.97315
y -2.32747 1.36842 -0.95905
z -5.62153 3.77553 -1.84600
μ [Debye] 5.83758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48640122 Eh
Final Single Point Energy -1067.49776328
CPCM Dielectric -0.04167843 Eh
Nuclear Repulsion 1152.7980416 Eh
Dispersion correction -0.011362059 Eh

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