GENERAL INFO

Title: Mevinphos_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382099
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 1.587694
P1 O4 1.581917
P1 O2 1.613450
P1 O5 1.471584
O2 C8 1.364021
O3 C11 1.434695
O4 C12 1.436349
O6 C13 1.332164
O6 C14 1.424319
O7 C13 1.210337
C8 C9 1.485856
C8 C10 1.341262
C9 H16 1.082193
C9 H15 1.092312
C9 H17 1.091890
C10 C13 1.465540
C10 H18 1.080908
C11 H19 1.090259
C11 H20 1.089446
C11 H21 1.086888
C12 H24 1.086525
C12 H23 1.090078
C12 H22 1.089720
C14 H27 1.090582
C14 H25 1.087013
C14 H26 1.090642

Solvation input

CPCM Dielectric -0.02892818Eh

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 -1067.48963942 Eh
Nuclear Repulsion 1124.81721752 Eh
Electronic Energy -2192.30685694 Eh
One Electron Energy -3701.17166444 Eh
Two Electron Energy 1508.86480750 Eh
Potential Energy -2131.11887432 Eh
Kinetic Energy 1063.62923490 Eh
Virial Ratio 2.00362946
Dispersion correction -0.010097643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.17405 -5.81582 0.35823
y 4.03603 -2.50299 1.53305
z -2.75626 1.66045 -1.09581
μ [Debye] 4.87559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48963942 Eh
Final Single Point Energy -1067.49973706
CPCM Dielectric -0.02892818 Eh
Nuclear Repulsion 1124.81721752 Eh
Dispersion correction -0.010097643 Eh

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