GENERAL INFO

Title: Mevinphos_Z_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382044
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 1.591009
P1 O5 1.472155
P1 O4 1.587470
P1 O2 1.607095
O2 C8 1.368231
O3 C11 1.432369
O4 C12 1.435271
O6 C13 1.329764
O6 C14 1.425421
O7 C13 1.209940
C8 C9 1.484450
C8 C10 1.336034
C9 H17 1.091790
C9 H16 1.091354
C9 H15 1.087544
C10 C13 1.465767
C10 H18 1.081592
C11 H19 1.090840
C11 H20 1.087005
C11 H21 1.090247
C12 H23 1.089291
C12 H22 1.086968
C12 H24 1.088013
C14 H27 1.090541
C14 H26 1.086830
C14 H25 1.090573

Solvation input

CPCM Dielectric -0.03416819Eh

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 -1067.48828352 Eh
Nuclear Repulsion 1165.40353039 Eh
Electronic Energy -2232.89181391 Eh
One Electron Energy -3783.38640459 Eh
Two Electron Energy 1550.49459068 Eh
Potential Energy -2131.13808939 Eh
Kinetic Energy 1063.64980587 Eh
Virial Ratio 2.00360878
Dispersion correction -0.011373164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.10520 0.32260 0.42780
y 2.39236 -0.79210 1.60026
z 8.11191 -5.96766 2.14425
μ [Debye] 6.88713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48828352 Eh
Final Single Point Energy -1067.49965668
CPCM Dielectric -0.03416819 Eh
Nuclear Repulsion 1165.40353039 Eh
Dispersion correction -0.011373164 Eh

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