GENERAL INFO

Title: Mevinphos_Z_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382013
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 1.611767
P1 O5 1.477201
P1 O3 1.583679
P1 O4 1.582302
O2 C8 1.375596
O3 C11 1.437026
O4 C12 1.436578
O6 C13 1.329771
O6 C14 1.427261
O7 C13 1.210487
C8 C9 1.485182
C8 C10 1.335368
C9 H16 1.087036
C9 H17 1.090993
C9 H15 1.091265
C10 C13 1.467617
C10 H18 1.081675
C11 H19 1.086180
C11 H21 1.089117
C11 H20 1.089929
C12 H22 1.089078
C12 H24 1.089600
C12 H23 1.086397
C14 H27 1.090026
C14 H25 1.089812
C14 H26 1.086200

Solvation input

CPCM Dielectric -0.04028687Eh

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 -1067.48551144 Eh
Nuclear Repulsion 1152.13694651 Eh
Electronic Energy -2219.62245795 Eh
One Electron Energy -3757.28394583 Eh
Two Electron Energy 1537.66148789 Eh
Potential Energy -2131.12743474 Eh
Kinetic Energy 1063.64192331 Eh
Virial Ratio 2.00361361
Dispersion correction -0.010426618 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70011 1.36217 -0.33795
y 0.74941 -0.45016 0.29925
z -2.02078 1.67511 -0.34567
μ [Debye] 1.44513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48551144 Eh
Final Single Point Energy -1067.49593806
CPCM Dielectric -0.04028687 Eh
Nuclear Repulsion 1152.13694651 Eh
Dispersion correction -0.010426618 Eh

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