GENERAL INFO

Title: Mevinphos_Z_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382051
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 1.590532
P1 O5 1.473077
P1 O2 1.610767
P1 O4 1.578883
O2 C8 1.371106
O3 C11 1.434195
O4 C12 1.433036
O6 C13 1.330058
O6 C14 1.425081
O7 C13 1.208248
C8 C10 1.335189
C8 C9 1.485406
C9 H15 1.091815
C9 H16 1.087242
C9 H17 1.091428
C10 H18 1.081792
C10 C13 1.468367
C11 H20 1.090878
C11 H19 1.089714
C11 H21 1.086945
C12 H24 1.087404
C12 H23 1.089495
C12 H22 1.089223
C14 H27 1.090664
C14 H25 1.090528
C14 H26 1.086857

Solvation input

CPCM Dielectric -0.03125367Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48930260 Eh
Nuclear Repulsion 1163.43591350 Eh
Electronic Energy -2230.92521611 Eh
One Electron Energy -3779.30710069 Eh
Two Electron Energy 1548.38188458 Eh
Potential Energy -2131.13649620 Eh
Kinetic Energy 1063.64719359 Eh
Virial Ratio 2.00361220
Dispersion correction -0.011303751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.58701 4.99894 -1.58807
y -4.83194 3.80823 -1.02371
z -0.19599 0.04891 -0.14708
μ [Debye] 4.81709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.4893026 Eh
Final Single Point Energy -1067.50060635
CPCM Dielectric -0.03125367 Eh
Nuclear Repulsion 1163.4359135 Eh
Dispersion correction -0.011303751 Eh

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