GENERAL INFO

Title: Mevinphos_E_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382092
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 1.611077
P1 O5 1.471991
P1 O3 1.585141
P1 O4 1.589864
O2 C8 1.380082
O3 C11 1.434179
O4 C12 1.432874
O6 C13 1.329805
O6 C14 1.425859
O7 C13 1.209949
C8 C9 1.489248
C8 C10 1.337211
C9 H16 1.087872
C9 H15 1.086795
C9 H17 1.090944
C10 H18 1.082786
C10 C13 1.464549
C11 H20 1.087071
C11 H21 1.090120
C11 H19 1.089614
C12 H23 1.086738
C12 H22 1.090336
C12 H24 1.088958
C14 H25 1.090719
C14 H26 1.086863
C14 H27 1.090611

Solvation input

CPCM Dielectric -0.03004179Eh

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 -1067.48843567 Eh
Nuclear Repulsion 1129.94816279 Eh
Electronic Energy -2197.43659846 Eh
One Electron Energy -3711.52058860 Eh
Two Electron Energy 1514.08399014 Eh
Potential Energy -2131.12839075 Eh
Kinetic Energy 1063.63995508 Eh
Virial Ratio 2.00361822
Dispersion correction -0.010647155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.04939 -5.43421 0.61518
y 4.87705 -3.84774 1.02930
z -2.89577 1.70359 -1.19218
μ [Debye] 4.29796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48843567 Eh
Final Single Point Energy -1067.49908282
CPCM Dielectric -0.03004179 Eh
Nuclear Repulsion 1129.94816279 Eh
Dispersion correction -0.010647155 Eh

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