GENERAL INFO

Title: Mevinphos_Z_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382041
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 1.475642
P1 O3 1.582749
P1 O4 1.585503
P1 O2 1.612471
O2 C8 1.374002
O3 C11 1.433545
O4 C12 1.434608
O6 C13 1.324771
O6 C14 1.426174
O7 C13 1.209145
C8 C10 1.333845
C8 C9 1.485034
C9 H15 1.091929
C9 H17 1.092015
C9 H16 1.087349
C10 C13 1.470959
C10 H18 1.082182
C11 H20 1.087250
C11 H21 1.089311
C11 H19 1.089593
C12 H22 1.086841
C12 H23 1.090094
C12 H24 1.090054
C14 H25 1.090405
C14 H26 1.090669
C14 H27 1.086522

Solvation input

CPCM Dielectric -0.03218024Eh

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 -1067.48800187 Eh
Nuclear Repulsion 1182.08724456 Eh
Electronic Energy -2249.57524643 Eh
One Electron Energy -3816.45964143 Eh
Two Electron Energy 1566.88439500 Eh
Potential Energy -2131.14318884 Eh
Kinetic Energy 1063.65518697 Eh
Virial Ratio 2.00360344
Dispersion correction -0.012069696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.05166 -0.39990 1.65176
y -2.16059 1.76875 -0.39185
z -1.86422 0.39417 -1.47005
μ [Debye] 5.70796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48800187 Eh
Final Single Point Energy -1067.50007157
CPCM Dielectric -0.03218024 Eh
Nuclear Repulsion 1182.08724456 Eh
Dispersion correction -0.012069696 Eh

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